16-Desacetyl-16-anhydroacoschimperoside P
PubChem CID: 210007
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 16-Desacetyl-16-anhydroacoschimperoside P, 20819-47-0, 5-beta-Carda-16,20(22)-dienolide, 3-beta-((6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, 3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, 3-(3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, 3-[(6-deoxy-3-o-methylhexopyranosyl)oxy]-14-hydroxycarda-16,20(22)-dienolide, DTXSID20943066 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | COCCO)COCCCCCC6)CCCC6CCCC6O)CC=C5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6O))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2=CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)CO1 |
| Inchi Key | UZGHYQNGGUZHSY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 16-deacetyl-16-anhydroacoschimperoside p |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C1=CC(=O)OC1, CO, COC, COC(C)OC |
| Compound Name | 16-Desacetyl-16-anhydroacoschimperoside P |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h9,13,16,18-19,21-22,24-27,32-34H,5-8,10-12,14-15H2,1-4H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)O)OC)O |
| 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 Vallaris Solanacea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150