(+)-Bullatantriol
PubChem CID: 71430886
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| Compound Synonyms | Bullatantriol, 99933-32-1, (+)-Bullatantriol, 1H-Indene-4,7-diol, octahydro-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-, (1R,3aR,4R,7S,7aR)-, CHEBI:132904, DTXSID50244351, (3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol, (1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyloctahydro-1H-indene-4,7-diol, (1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-octahydro-1H-indene-4,7-diol, (+)-ullatantriol, SCHEMBL20258525, DTXCID50166842, HY-N2968, AKOS032948660, FS-9226, DA-61940, CS-0023604, (1R,3AR,4R,7S,7AR)-1-(2-HYDROXY-2-METHYLPROPYL)-3A,7-DIMETHYL-HEXAHYDRO-1H-INDENE-4,7-DIOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O[C@@H]CC[C@][C@H][C@@]6C)CC[C@@H]5CCO)C)C))))))))C)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H28O3 |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQHTXZNYHSCIFE-FPVZYODXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.763 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.507 |
| Synonyms | bullatantriol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (+)-Bullatantriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4252931999999996 |
| Inchi | InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)CC(C)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cheilanthes Farinosa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chimonanthus Praecox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Homalomena Occulta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all