Bisacurone
PubChem CID: 14287397
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| Compound Synonyms | bisacurone, 120681-81-4, (6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one, SA836UFA35, (6S)-6-((1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one, UNII-SA836UFA35, DTXSID501336136, HY-N8427, VEA68181, AKOS040761417, FS-8794, DA-61712, CS-0144146, F94016, (6S)-6-[(1R,4S,5S)-4,5-Dihydroxy-4-methyl-2-cyclohexen-1-yl]-2-methyl-2-hepten-4-one, 2-Hepten-4-one, 6-[(1R,4S,5S)-4,5-dihydroxy-4-methyl-2-cyclohexen-1-yl]-2-methyl-, (6S)-, 2-Hepten-4-one,6-[(1R,4S,5S)-4,5-dihydroxy-4-methyl-2-cyclohexen-1-yl]-2-methyl-, (6S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC=O)C[C@@H][C@@H]C=C[C@][C@H]C6)O))C)O)))))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJOWFYQIUZMPRY-NEBZKDRISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.804 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.832 |
| Synonyms | bisacurone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC=CC, CO |
| Compound Name | Bisacurone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| 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 | -2.3249948 |
| Inchi | InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1 |
| Smiles | C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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