Shinpterocarpin
PubChem CID: 10336244
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| Compound Synonyms | Shinpterocarpin, UNII-QNW54SFH39, QNW54SFH39, 157414-04-5, 2H,6H-Benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-9-ol, 6a,11a-dihydro-2,2-dimethyl-, (6aR,7bR)-, CHEMBL591773, DA-57835, Q27287385, (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | Occcccc6)O[C@@H][C@H]5COcc6cccc6C=CCO6)C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C2COC2C3CCCOC3CCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P14679, P18031, Q16236 |
| Iupac Name | (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O4 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2OCC2c4ccccc4OC32)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGPHRCQDTPCIQI-KXBFYZLASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 0.0 |
| Synonyms | shinpterocarpin |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | Shinpterocarpin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.451432 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all