7-[(4-Hydroxyphenyl)methyl]-8-methoxy-2,2-dimethyl-3,4,5,6-tetrahydronaphtho[2,1-f]chromen-10-ol
PubChem CID: 14583242
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccO)c-cccccc6CCc%10c%14Ccccccc6))O)))))))))))CCCO6)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | C1CCC(CC2CCCC3C2CCC2C4CCCOC4CCC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(4-hydroxyphenyl)methyl]-8-methoxy-2,2-dimethyl-3,4,5,6-tetrahydronaphtho[2,1-f]chromen-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O4 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cccc3c2CCc2c-3ccc3c2CCCO3)cc1 |
| Inchi Key | QIXBWUHRQJSXBR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | spirasineol b |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | 7-[(4-Hydroxyphenyl)methyl]-8-methoxy-2,2-dimethyl-3,4,5,6-tetrahydronaphtho[2,1-f]chromen-10-ol |
| Exact Mass | 416.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H28O4/c1-27(2)13-12-19-18-8-9-21-22(14-16-4-6-17(28)7-5-16)25(30-3)15-23(29)26(21)20(18)10-11-24(19)31-27/h4-7,10-11,15,28-29H,8-9,12-14H2,1-3H3 |
| Smiles | CC1(CCC2=C(O1)C=CC3=C2CCC4=C3C(=CC(=C4CC5=CC=C(C=C5)O)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145