Tinosporaside
PubChem CID: 14194109
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| Compound Synonyms | Tinosporaside, AT41650, 120163-16-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC1C(CC3CCCCC3)CCC(C)C12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids, Limonoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]C=CC=O)[C@@H][C@@]6C)CC[C@@H][C@@]6C)C[C@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCC(OC2CCCCO2)C2CCC3C(O)OC(C4CCOC4)CC3C12 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,4aR,6aR,7R,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromene-4,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O10 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CCC1C(OC3CCCCO3)C=CC(=O)C12 |
| Inchi Key | ZXHPKYMQXNHREV-LZLOTQJESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | tinosporaside |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=CC, CO, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | Tinosporaside |
| Exact Mass | 492.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H32O10/c1-24-7-5-13-22(31)33-15(12-6-8-32-11-12)9-25(13,2)21(24)14(27)3-4-17(24)35-23-20(30)19(29)18(28)16(10-26)34-23/h3-4,6,8,11,13,15-21,23,26,28-30H,5,7,9-10H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+,21+,23-,24-,25+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1C(=O)C=C[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138; ISBN:9788190648912