methyl (2S,4aS,6S,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
PubChem CID: 101915817
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@@]O)C=O)O[C@@H]C[C@]6[C@H]C%10=CCCC6)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S,4aS,6S,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O12 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1=CCCCC12 |
| Inchi Key | CJULHZZXTRTMJU-DCUQFIQASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cordioside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C(C)=C(C)C, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | methyl (2S,4aS,6S,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H34O12/c1-25-8-15(12-6-7-35-11-12)38-24(32)26(25,33)9-16(18-13(22(31)34-2)4-3-5-14(18)25)36-23-21(30)20(29)19(28)17(10-27)37-23/h6-7,11,14-17,19-21,23,27-30,33H,3-5,8-10H2,1-2H3/t14-,15+,16+,17-,19-,20+,21-,23-,25+,26-/m1/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@]1(C[C@@H](C3=C(CCC[C@@H]23)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=COC=C5 |
| 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 Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788172363130