Andropanoside
PubChem CID: 44575270
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| Compound Synonyms | andropanoside, 82209-72-1, 14-Deoxyandrographoside, Ninandrographolide, Z87B39FVT4, 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one, UNII-Z87B39FVT4, (-)-NINANDROGRAPHOLIDE, CHEMBL482237, HY-N2868, AKOS032948876, FS-9248, DA-61053, CS-0023447, AN-668/21246017, Q27295134, Deoxyandrographoside (Andrographoside, Ninandrographolide), 2(5H)-FURANONE, 3-(2-((1R,4AS,5R,6R,8AS)-5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-, 2(5H)-FURANONE, 3-(2-(5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-, (1R-(1.ALPHA.,4A.BETA.,5.ALPHA.,6.ALPHA.,8A.ALPHA.))-, 2(5H)-Furanone, 3-(2-(5-((beta-D-glucopyranosyloxy)methyl)decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-, (1R-(1alpha,4abeta,5alpha,6alpha,8aalpha))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H40O9 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(COC3CCCCO3)CCCC2C1CCC1=CCOC1=O |
| Inchi Key | MEEPUSVTMHGIPC-MVGASCEISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | andropanoside |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=CCOC1=O, CO, CO[C@@H](C)OC |
| Compound Name | Andropanoside |
| Exact Mass | 496.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Reference:ISBN:9788185042114