CID 91884898
PubChem CID: 91884898
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| Compound Synonyms | borapetoside B, 104901-05-5, methyl (2S,4aS,6R,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate, AKOS032948271, CS-0023580 |
|---|---|
| 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@@H]C=O)O[C@@H]C[C@]6[C@H][C@]%10C)C=C[C@@H]C6)O)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2S,4aS,6R,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O12 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1C=CCCC12 |
| Inchi Key | XUOAZZCHOKUHCF-FVAQCFFJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | borapetoside b |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C(C)=CC, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | CID 91884898 |
| Exact Mass | 552.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.6 |
| 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/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1C[C@H]([C@@]3([C@H]2C[C@H](C=C3C(=O)OC)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Crispa (Plant) Rel Props:Reference:ISBN:9788185042138