CID 191450
PubChem CID: 191450
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| Compound Synonyms | 57485-60-6, Withaphysalin C, (13R,22R)-13,14, DTXSID50973013, HCA48560, 10-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-7,12-dihydroxy-10,14b-dimethyl-2,6,6a,7,8,9,9a,10,13,14,14a,14b-dodecahydro-1H,12H-7,12a-epoxynaphtho[1',2':5,6]cyclonona[1,2-c]furan-1-one, 18-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-14,20-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-8,10-dien-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(C2CCC34CCC5C(CCC6CCCC(C)C65)C(CCC23)C4)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)OCC6)CC)OCCC5CCCO6)O)CCCC9))CC)C=O)CC=CC6=CC%10)))))))))))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Furopyrans |
| Scaffold Graph Node Level | OC1CCCC(C2OCC34CCC5C(CCC6CCCC(O)C65)C(CCC23)O4)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-14,20-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-8,10-dien-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O7 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(C2OCC34CCC5C6C(=O)CC=CC6=CCC5C(CCC23)O4)O1 |
| Inchi Key | KCDDRMMSSUETPV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | withaphysalin c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=C(C)C(=O)OCC1, CC=CC(C)=CC, COC(C)(C)O, COC(C)O |
| Compound Name | CID 191450 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36O7/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,35-28)24(31)34-26/h5-6,8,18-20,22,24,31-32H,7,9-14H2,1-4H3 |
| Smiles | CC1=C(C(=O)OC(C1)C2(C3CCC4(C5CC=C6C=CCC(=O)C6(C5CCC3(O4)C(O2)O)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Indica (Plant) Rel Props:Reference:ISBN:9788172362461