4-[(E)-3-[(2R,3R,5R)-5-[hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol
PubChem CID: 11177963
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CC(CC3CCCCC3)CCC2C2CCCCC2)CC1 |
| Np Classifier Class | Furanoid lignans, Neolignans |
| Deep Smiles | Occcccc6))[C@@H]OC[C@@H]C[C@H]6C/C=C/cccccc6))O))))))))))Ccccccc6))O)))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCC(CCCC2CC(CC3CCCCC3)COC2C2CCCCC2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(E)-3-[(2R,3R,5R)-5-[hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O5 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)CC1CC(Cc2ccccc2)COC1c1ccccc1 |
| Inchi Key | JFEPBHGKNWISIN-GBTLIRRBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | galanganol c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, c/C=C/C, cO |
| Compound Name | 4-[(E)-3-[(2R,3R,5R)-5-[hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol |
| Exact Mass | 432.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 432.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H28O5/c28-23-10-4-18(5-11-23)2-1-3-21-16-22(26(31)19-6-12-24(29)13-7-19)17-32-27(21)20-8-14-25(30)15-9-20/h1-2,4-15,21-22,26-31H,3,16-17H2/b2-1+/t21-,22-,26?,27+/m1/s1 |
| Smiles | C1[C@H](CO[C@H]([C@@H]1C/C=C/C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(C4=CC=C(C=C4)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:ISBN:9788190648912