Bakuchiol
PubChem CID: 5468522
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| Compound Synonyms | Bakuchiol, 10309-37-2, (S)-Bakuchiol, (+)-Bakuchiol, 4-(3,7-Dimethyl-3-vinylocta-1,6-dien-1-yl)phenol, Sytenol a, 4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol, (S)-(+)-Bakuchiol, UNII-OT12HJU3AR, OT12HJU3AR, UP-256, 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol, Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl]-, Phenol, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)-, (S-(E))-, UP 256, (S,E)-4-(3,7-Dimethyl-3-vinylocta-1,6-dien-1-yl)phenol, (S)-4-(3,7-dimethyl-3-vinylocta-1,6-dien-1-yl)phenol, C18H24O, MFCD01707441, PHENOL, 4-((1E,3S)-3-ETHENYL-3,7-DIMETHYL-1,6-OCTADIEN-1-YL)-, PHENOL, 4-((1E,3S)-3-ETHENYL-3,7-DIMETHYL-1,6-OCTADIENYL)-, 2197131-28-3, Bakuchiol?, NSC671195, Bakuchiol (Standard), Bakuchiol [WHO-DD], Bakuchiol, >=95%, Bakuchiol, analytical standard, CHEMBL262344, SCHEMBL9921172, SCHEMBL9928857, HY-N0235R, LFYJSSARVMHQJB-QIXNEVBVSA-N, DTXSID401035664, GLXC-02596, HY-N0235, BDBM50478311, HB0129, AKOS015961387, CCG-207939, CCG-208650, CS-3749, FB73917, NSC-671195, AC-13779, AC-33943, AS-67675, DA-61480, Q4849590, BRD-K09785578-001-01-2, BRD-K09785578-001-02-0, 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENYL)-PHENOL, 4-[(1E,3S)-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol, 4-[(1e,3s)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl]phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C=C[C@@]/C=C/cccccc6))O)))))))CCC=CC)C)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., Q99814, O42275, P81908, P0DTD1 |
| Iupac Name | 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFYJSSARVMHQJB-QIXNEVBVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.272 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.322 |
| Synonyms | (+)-bakuchiol, bakuchiol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, c/C=C/C, cO |
| Compound Name | Bakuchiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 256.399 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.122896010526315 |
| Inchi | InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 |
| Smiles | CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psoralea Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Spiraea Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all