12,13-Epoxybakuchiol
PubChem CID: 15818782
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 12,13-epoxybakuchiol, CHEMBL405046, 4-((1E,3S)-3-(2-(3,3-dimethyloxiran-2-yl)ethyl)-3-methylpenta-1,4-dienyl)phenol, 4-[(1E,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenol, BDBM50478314 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCCC2CC2)CC1 |
| Deep Smiles | C=C[C@@]/C=C/cccccc6))O)))))))CCCOC3C)C))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CCCCCC2CO2)CC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., Q99814 |
| Iupac Name | 4-[(1E,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O2 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)CCCC1CO1 |
| Inchi Key | WHJYECILXDIKJA-AVNQGEAYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2,3-epoxybakuchiol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC1OC1(C)C, c/C=C/C, cO |
| Compound Name | 12,13-Epoxybakuchiol |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H24O2/c1-5-18(4,13-11-16-17(2,3)20-16)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19H,1,11,13H2,2-4H3/b12-10+/t16?,18-/m0/s1 |
| Smiles | CC1(C(O1)CC[C@@](C)(C=C)/C=C/C2=CC=C(C=C2)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Hippophae Fructus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psoralea Acaulis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Psoralea Drupacea (Plant) Rel Props:Reference: