Drimenin
PubChem CID: 442202
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| Compound Synonyms | Drimenin, Drimenin [MI], (-)-Drimenin, 2326-89-8, UNII-Z8JC838JKO, Z8JC838JKO, CHEBI:4715, (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one, Naphtho(1,2-C)furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-6,6,9a-trimethyl-, (5aS,9aS,9bR)-, DTXSID50331770, Naphtho[1,2-c]furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-6,6,9a-trimethyl-, (5aS,9aS,9bR)-, C09399, CHEMBL457165, (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo(g)(2)benzofuran-1-one, (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo(g)isobenzofuran-1-one, (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g]isobenzofuran-1-one, SCHEMBL7620450, DTXCID00282864, BDBM50465350, Q27106445 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C12 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=COCC=CC[C@@H][C@][C@@H]96)C)CCCC6C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OCC2CCC3CCCCC3C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P43681, P32297, P36544 |
| Iupac Name | (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1OCC2=CCC3CCCCC3C12 |
| Inchi Key | BQNSBENKJCLJGN-ZOWXZIJZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | drimenin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Drimenin |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C |
| 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 Drimys Winteri (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Reference: