23-Hydroxyphysalolactone
PubChem CID: 14186229
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| Compound Synonyms | 23-Hydroxyphysalolactone, CHEBI:193908, 6-Chloro-4,5,14,17,20,23-hexahydroxy-1-oxowitha-2,24-dienolide, 2-[1-(6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-3-hydroxy-4,5-dimethyl-2,3-dihydropyran-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O=COCCC=C6C))C))O))CCO)CCCC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O))Cl))))))))O)))))O)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis peruviana (Cape gooseberry). 23-Hydroxyphysalolactone is found in fruits. |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[1-(6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-3-hydroxy-4,5-dimethyl-2,3-dihydropyran-6-one |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H39ClO9 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 |
| Inchi Key | KWITZWMDVMDLJL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 23-Hydroxyphysalolactone, 6-Chloro-4,5,14,17,20,23-hexahydroxy-1-oxowitha-2,24-dienolide, 23-hydroxyphysalolactone |
| Substituent Name | Withanolide-skeleton, 23-hydroxysteroid, 20-hydroxysteroid, 17-hydroxysteroid, Oxosteroid, 1-oxosteroid, Hydroxysteroid, 5-hydroxysteroid, 4-hydroxysteroid, Halo-steroid, 6-halo-steroid, Dihydropyranone, Pyran, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Tertiary alcohol, Cyclic alcohol, Secondary alcohol, Polyol, Lactone, Ketone, Halohydrin, Chlorohydrin, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organochloride, Organohalogen compound, Carbonyl group, Alkyl halide, Alkyl chloride, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CCl, CO |
| Compound Name | 23-Hydroxyphysalolactone |
| Kingdom | Organic compounds |
| Exact Mass | 554.228 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.228 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 555.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H39ClO9/c1-13-14(2)22(33)38-21(20(13)32)25(5,34)27(36)11-10-26(35)16-12-17(29)28(37)19(31)7-6-18(30)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-17,19-21,31-32,34-37H,8-12H2,1-5H3 |
| Smiles | CC1=C(C(=O)OC(C1O)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)Cl)C)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Withanolides and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference:ISBN:9788172362461