3D structure for 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE (DB08663)

54736485
  -OEChem-10051721253D

41 43  0     1  0  0  0  0  0999 V2000
   -1.4726   -1.4060    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    1.0000   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.5713    1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    0.9789    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.1779   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6215   -0.8219   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.6898   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -0.0167    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.1608   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    0.4133   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -2.8538   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.6710    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -0.3821    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.1570    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.8769   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    1.4176   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.2088    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    1.2243    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    1.9441   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    0.7923   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.6050   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    2.1179    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    0.1114    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -2.0121    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -2.0144   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -0.9180   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -3.6639   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -3.2570   -3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.5508   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.5313    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.7895   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    2.0681   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.8766    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    1.3599    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    2.6404   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    2.3871   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    2.9490    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    1.9050   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1856    0.4009    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    0.2390    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060   -0.9320    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
CCPGCKQLIHGSCJ-AWEZNQCLSA-N

> <FORMULA>
C19H18O4

> <MOLECULAR_WEIGHT>
310.3438

> <EXACT_MASS>
310.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9601098314152438

> <JCHEM_AVERAGE_POLARIZABILITY>
33.196000009490234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5776523390000006

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6185449549234985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.840106433591358

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
88.10679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE (DB08663)

Structure for 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE (DB08663)