Chlorohyssopifolin A
PubChem CID: 100281
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| Compound Synonyms | Hyrcanin, Chlorohyssopiflobin A, Centaurepensin, Chlorohyssopifolin A, NSC 280869, Propanoic acid, 3-chloro-2-hydroxy-2-methyl-, 9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-bis(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3a-alpha,4-alpha(S*),6a-alpha,8-beta,9-alpha,9a-alpha,9b-beta))-, [(3aR,4S,6aR,8S,9S,9aS)-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] (2R)-3-chloro-2-hydroxy-2-methylpropanoate, ((3aR,4S,6aR,8R,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) (2S)-3-chloro-2-hydroxy-2-methyl-propanoate, ((3aR,4S,6aR,8S,9S,9aS)-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) (2R)-3-chloro-2-hydroxy-2-methylpropanoate, [(3aR,4S,6aR,8R,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] (2S)-3-chloro-2-hydroxy-2-methyl-propanoate |
|---|---|
| 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]O)C[C@@H][C@H]5COC=O)C=C)[C@@H]5[C@H]CC%10=C)))OC=O)[C@]CCl))O)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,6aR,8S,9S,9aS)-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] (2R)-3-chloro-2-hydroxy-2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H24Cl2O7 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)C(=O)OC2C2CCCC12 |
| Inchi Key | NUVAJKJDTZTFLK-JZEHSGLZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hyrcanin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CCl, CO, COC(C)=O |
| Compound Name | Chlorohyssopifolin A |
| Exact Mass | 434.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 435.3 |
| 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/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15?,18-,19+/m0/s1 |
| Smiles | C[C@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2C3[C@@H]1C(=C)C(=O)O3)(CCl)O)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 Rhaponticum Repens (Plant) Rel Props:Reference:ISBN:9788185042114