3D structure for DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) (DB04624)

42627264
  -OEChem-10051720383D

52 54  0     1  0  0  0  0  0999 V2000
    2.4087    1.7718    1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    2.8285    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    2.3384    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    2.3679   -0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -2.9373    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -2.9793    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    2.5723   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -1.6970   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.9167    0.6930 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1117    0.2361    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.7687   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    2.1554   -0.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0251   -1.1473    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.3497    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    0.9866    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -1.0367    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.7860    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    0.9459   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.9708    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.1525   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.7215    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    0.4678   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -0.9186   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    1.3401   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    1.2173   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217   -1.5554   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -2.1773   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    0.5786   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.8047   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -3.2622   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.2143    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    1.2414   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    2.7156   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    2.8519   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -2.8662    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982    0.4259   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.2304    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -1.5564    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.9707    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    2.1029    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    1.7751    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    0.4582   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196    2.0669   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    3.6441    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -2.6327   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    2.7587   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848    1.1534   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2334   -1.2997   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    2.9219   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -3.9127   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -2.3365   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -3.7831   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2 12  1  0  0  0  0
  2 44  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 49  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 27  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CC)C[C@@]([H])(O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1

> <INCHI_KEY>
SIHNJMGWRHPFAZ-XHDPSFHLSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.4053

> <EXACT_MASS>
414.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10967074736356736

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56958497627748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.996590226

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.696088460120041

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005147815457624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722274581465534

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
107.77609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) (DB04624)

Structure for DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) (DB04624)