Chlororepdiolide
PubChem CID: 184678
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| Compound Synonyms | Chlororepdiolide, 106566-98-7, Cebellin E, [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate, 2-Propenoic acid, 2-methyl-, 9-(chloromethyl)dodecahydro-7,8,9-trihydroxy-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,7alpha,8beta,9alpha,9aalpha,9bbeta))-, ((3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-methylprop-2-enoate, DTXSID60910035, 9-(Chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CCCC32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | ClC[C@]O)[C@@H][C@H]OC=O)C=C)[C@@H]5[C@H]CC=C)[C@@H]%10[C@H][C@@H]%13O))O)))))OC=O)C=C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4S,6aR,7R,8S,9S,9aS,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23ClO7 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)C(=O)OC2C2CCCC12 |
| Inchi Key | ADYLGDMJIHJMCB-SQBHYDKLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | chlororepdiolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CCl, CO |
| Compound Name | Chlororepdiolide |
| Exact Mass | 398.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.113 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23ClO7/c1-7(2)17(23)26-10-5-8(3)11-13(15-12(10)9(4)18(24)27-15)19(25,6-20)16(22)14(11)21/h10-16,21-22,25H,1,3-6H2,2H3/t10-,11-,12+,13-,14+,15-,16-,19-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]([C@H]([C@@H]2O)O)(CCl)O |
| 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 Rhaponticum Repens (Plant) Rel Props:Reference:ISBN:9788185042138