Zonarol
PubChem CID: 332671
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| Compound Synonyms | ZONAROL, NSC331122, 2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol, 1,4-Benzenediol, 2-[(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)methyl]-, [1R-(1.alpha.,4a.beta.,8a.alpha.)]-, 2-(((1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl)benzene-1,4-diol, 2-(((1R,8aR)-1,5,5,8a-tetramethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl)benzene-1,4-diol, 2-[[(1R,8aR)-1,5,5,8a-tetramethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol, (+)-zonarol, CHEMBL461471, SCHEMBL2944215, NSC-331122, NCI60_002902, 1,4-Benzenediol, 2-((decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)methyl)-, (1R-(1alpha,4abeta,8aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1CC1CCCCC1 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | C=CCC[C@H][C@@][C@@H]6CcccO)ccc6O)))))))))C)CCCC6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CC1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1Cc1ccccc1 |
| Inchi Key | CPXDKDFWEZFRKT-QFUCXCTJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | zonarol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, cO |
| Compound Name | Zonarol |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| 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/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h7-8,12,17,19,22-23H,1,5-6,9-11,13H2,2-4H3/t17-,19-,21+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC3=C(C=CC(=C3)O)O)(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 Phytolacca Acinosa (Plant) Rel Props:Reference:ISBN:9788172362461