Bilobol
PubChem CID: 5281852
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| Compound Synonyms | Bilobol, 22910-86-7, Cardol monoene, Trifurcatol A2, 5-[(Z)-pentadec-8-enyl]benzene-1,3-diol, 5-[(8Z)-pentadec-8-enyl]resorcinol, 5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol, 5-(8Z-Pentadecenyl)resorcinol, CHEBI:3104, CHEMBL461628, 1,3-Benzenediol, 5-(8Z)-8-pentadecenyl-, (Z)-5-(Pentadec-8-en-1-yl)benzene-1,3-diol, 1,3-Benzenediol, 5-(8-pentadecenyl)-, (Z)-, 5-(8-Pentadecenyl)-1,3-benzenediol, 5-pentadec-8-enylbenzene-1,3-diol, 5-{8(Z),-pentadecenyl}resorcinol, Bilobol C15:1, Cardol C15:1, 21:1-.omega.7-Cardol, SCHEMBL164545, 5-(8'Z-heptadecenyl)resorcinol, DTXSID90872874, cis-5-Pentadec-8'-enylresorcinol, TUGAUFMQYWZJAB-FPLPWBNLSA-N, 5-[8'(Z)-Pentadecenyl]Resorcinol, cis-5-n-Pentadec-8'-enylresorcino, 5-[(Z)-Pentadec-8-enyl]resorcinol, BDBM50241751, LMPK15030001, 5-[(Z)-pentadec-8-enylo]resorcinol, AKOS040735273, 5-(8Z)-8-Pentadecenyl-1,3-benzenediol, PD182474, Resorcinol, 5-(8-pentadecenyl)-, (Z)-, NS00094855, 1,3-Benzenediol, 5-[(8Z)-8-pentadecen-1-yl]-, Q4913564 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCC/C=CCCCCCCCcccO)ccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08170, P08487, O42713 |
| Iupac Name | 5-[(Z)-pentadec-8-enyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUGAUFMQYWZJAB-FPLPWBNLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.013 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.696 |
| Synonyms | bilobol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, cO |
| Compound Name | Bilobol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.2653496782608675 |
| Inchi | InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7- |
| Smiles | CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Discaria Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrostegia Venusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all