Arnebinone
PubChem CID: 135906
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| Compound Synonyms | Arnebinone, 87255-09-2, 8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione, C10302, AC1L37BB, CHEBI:2828, DTXSID201007461, Q27105841, 5-isopropenyl-2,3-dimethoxy-8-methyl-8-vinyl-6,7-dihydro-5H-naphthalene-1,4-dione, 1,4-Naphthalenedione, 5-ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-, 5-Ethenyl-2,3-dimethoxy-5-methyl-8-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Deep Smiles | COC=COC))C=O)C=CC6=O))CCCC6C)C=C)))))C=C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C2=C1CCCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXNJGMNJOVOFOW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.006 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.81 |
| Synonyms | arnebinone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, COC1=C(OC)C(=O)C(C)=C(C)C1=O |
| Compound Name | Arnebinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.071494 |
| Inchi | InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3 |
| Smiles | CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all