Isodrimeninol
PubChem CID: 11322321
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| Compound Synonyms | Isodrimeninol, (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo(g)(2)benzofuran-1-ol, (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol, CHEMBL459607, SCHEMBL4814658, 72581-69-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC12 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O[C@@H]OCC=CC[C@@H][C@][C@@H]96)C)CCCC6C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1COCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=C2COCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCSNZJLUQLZSBW-JLNYLFASSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.005 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.473 |
| Synonyms | isodrimeninol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO[C@H](C)O |
| Compound Name | Isodrimeninol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.271001 |
| Inchi | InChI=1S/C15H24O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-13,16H,4,6-9H2,1-3H3/t11-,12+,13+,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](OC3)O)(C)C |
| Nring | 3.0 |
| 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 Actinidia Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lamium Galeobdolon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polygonum Hydropiper (Plant) Rel Props:Source_db:npass_chem_all