3D structure for 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)

101913095
  -OEChem-10241917303D

57 60  0     1  0  0  0  0  0999 V2000
   -3.1541    0.3065   -1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -1.9423    1.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.5354   -0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    3.0199    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141   -2.0078   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.8837   -1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.0188    0.3025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0170    1.1110   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3698    0.9490    0.5169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9676   -0.4329    0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2889    0.5217   -0.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4559   -1.3385   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.4109    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.6092    0.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2526    2.0561   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -0.6355    0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2910    2.1079    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -0.0036    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -0.0932   -0.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7198    1.9262    0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2665    0.5885    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -0.7508    2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -1.9267    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -1.5863   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    0.4906   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -2.0202   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.8118   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.0366   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.9788    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.3861   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.3764   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -2.1607    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    3.2160   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    2.7549    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.5044   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    2.3650    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    2.6103   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    3.0578    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.2166   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.8849    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.0493    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -0.8736    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470    0.0874    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.9716    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.0188    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.6562    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.7213    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.7902   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.8564    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -2.7221    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -1.8420   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -2.1579    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    1.3596   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    0.1869   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -2.9784   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    3.8372    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -2.9644   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 50  1  0  0  0  0
  3 19  1  0  0  0  0
  3 54  1  0  0  0  0
  4 20  1  0  0  0  0
  4 56  1  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QKRMHDGBPFZEAB-CWDXWIRYSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
QKRMHDGBPFZEAB-CWDXWIRYSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.57130634927586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,5,10-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.5729973170000007

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.060292182090937

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.977279738383698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8511807072260016

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
100.77549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)

Structure for 6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)