Chlorojanerin
PubChem CID: 182408
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| Compound Synonyms | Chlorojanerin, 64205-85-2, [(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-(hydroxymethyl)prop-2-enoate, 2-Propenoic acid, 2-(hydroxymethyl)-, 9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,8beta,9alpha,9aalpha,9bbeta))-, ((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-(hydroxymethyl)prop-2-enoate, DTXSID60982752, (1R,3S,4R,5S,6S,7R,8S)-4-chloromethyl-3,4-diyhdroxy- 8-(4-hydroxymethacrylate)-1H,5H,6H,7H-guaia-10(14),11(13)-dien-6,12-olide,, [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate, 2-(Hydroxymethyl)propenoic acid 9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-dimethylene-2-oxoazuleno[4,5-b]furan-4-yl ester, 9-(Chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-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 | OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@][C@H]C5)O))O)CCl |
| 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 | 717.0 |
| 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-(hydroxymethyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23ClO7 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)C(=O)OC2C2CCCC12 |
| Inchi Key | UHEMKMBRGXUBMJ-URUZQALBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | chlorojanerin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CCl, CO |
| Compound Name | Chlorojanerin |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h11-16,21-22,25H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1 |
| Smiles | C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H]([C@@]3(CCl)O)O)OC(=O)C2=C)OC(=O)C(=C)CO |
| 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