Linichlorin A
PubChem CID: 182337
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| Compound Synonyms | Linichlorin A, Elegin, 62462-98-0, [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate, 19-deoxy-15-chlorojanerin, 19-Desoxychlorojanerin, ((3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-methylprop-2-enoate, NSC304940, LINICHLORINA A, CHEMBL4291503, DTXSID00978033, AKOS030502077, NSC-304940, 2-Propenoic acid, 9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-bis(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester, [3aR-(3a.alpha.,4.alpha.,6a.alpha.,8.beta.,9.alpha.,9a.alpha.,9b.beta.)]-, 9-(Chloromethyl)-8,9-dihydroxy-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 | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| 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]O)C[C@@H][C@H]5[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))OC=O)C=C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-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 | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23ClO6 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)C(=O)OC2C2CCCC12 |
| Inchi Key | ONMAQPPVCANFPB-URUZQALBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 19-desoxychlorojanerin, elegin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CCl, CO |
| Compound Name | Linichlorin A |
| Exact Mass | 382.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.118 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23ClO6/c1-8(2)17(22)25-12-5-9(3)11-6-13(21)19(24,7-20)15(11)16-14(12)10(4)18(23)26-16/h11-16,21,24H,1,3-7H2,2H3/t11-,12-,13-,14+,15-,16-,19+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)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 Himalaiella Heteromalla (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Rhaponticum Repens (Plant) Rel Props:Reference:ISBN:9788185042114