3D structure for 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE (DB08686)

54685311
  -OEChem-10051721253D

47 49  0     1  0  0  0  0  0999 V2000
    1.6075    1.6467    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.3803   -1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.4456    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5924   -1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    0.2415   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -2.0609   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -2.3180    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -1.6350    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173   -0.3557    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.8848    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.8860    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    1.1924    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4647    1.0440    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    0.3295   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.9313   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -0.1506    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.7679    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    3.2780   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.1796    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.3550   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -2.4135    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -1.5887   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -2.6179    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.5295   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.1865   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -2.5476   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -2.5648   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -2.0629    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -3.4029    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -1.4483   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209   -2.3453    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -0.5467    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -0.1228    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    1.0306   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    1.7657    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    1.8014    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    2.1589   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.3326   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    3.1662   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    3.8181   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    3.9004   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.0607    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    0.4182   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.3741   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -3.2124    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -1.7472   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -3.5775    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08686

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1

> <INCHI_KEY>
UXCLJNSXDNCIIT-HNNXBMFYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.4028

> <EXACT_MASS>
312.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.20448642965382718

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3430564929801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.890456297

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.589983100319408

> <JCHEM_PKA_STRONGEST_BASIC>
-6.039941391922685

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE (DB08686)

Structure for 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE (DB08686)