Dehydrobisgravillol
PubChem CID: 44419734
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| Compound Synonyms | Dehydrobisgravillol, 5-((E)-14-(3-hydroxy-5-methoxyphenyl)tetradec-6-enyl)benzene-1,3-diol, 5-[(E)-14-(3-hydroxy-5-methoxyphenyl)tetradec-6-enyl]benzene-1,3-diol, CHEMBL221394, 932033-23-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | COcccCCCCCCC/C=C/CCCCCcccO)ccc6)O))))))))))))))))))))ccc6)O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-14-(3-hydroxy-5-methoxyphenyl)tetradec-6-enyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H38O4 |
| Scaffold Graph Node Bond Level | C(=CCCCCCc1ccccc1)CCCCCCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYFXHPXTNRHEPV-DUXPYHPUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.014 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.727 |
| Synonyms | dehydrobisgravillol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, cO, cOC |
| Compound Name | Dehydrobisgravillol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.205653012903226 |
| Inchi | InChI=1S/C27H38O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h2,4,16-21,28-30H,3,5-15H2,1H3/b4-2+ |
| Smiles | COC1=CC(=CC(=C1)O)CCCCCCC/C=C/CCCCCC2=CC(=CC(=C2)O)O |
| Nring | 2.0 |
| 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 Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all