Brevifoliol
PubChem CID: 178222
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| Compound Synonyms | Brevifoliol, 2-Deacetoxytaxchinin A, 134955-83-2, [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate, Benz(f)azulene-2,6,8,9,10(3H)-pentol, 2,4,4a,5,6,7,8,8a,9,10-decahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-,8,9-diacetate 10-benzoate, (2S,3aS,4aR,6S,8S,8aS,9R,10R)-, ((2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo(g)azulen-4-yl) benzoate, SCHEMBL43855, CHEMBL470498, DTXSID40928835, 8,9-Bis(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5C[C@H][C@@]%10C)[C@@H]OC=O)C)))C[C@@H]C6=C))O)))))))CO)C)C))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H40O9 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWGCDYGRSUJYGJ-GPOPEEISSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.984 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.456 |
| Synonyms | brevifoliol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CO, cC(=O)OC |
| Compound Name | Brevifoliol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 556.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.951542400000002 |
| Inchi | InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21-,22+,23+,24+,26-,27+,30+,31+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042145