(2S,4aR,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromene-4,10-dione
PubChem CID: 15215479
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC1CCCC(C)C12 |
| Deep Smiles | O=CO[C@@H]C[C@@][C@H]6CC[C@@][C@H]6C=O)C=C[C@H]6O))))))C)))))C)))ccocc5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCCC2CCC3C(O)OC(C4CCOC4)CC3C12 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,4aR,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromene-4,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O5 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CCC1CC=CC(=O)C12 |
| Inchi Key | RKUPDDZLTBYXDN-RSDLCGCGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | tinosponone, tinosporon |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=CC, CO, COC(C)=O, coc |
| Compound Name | (2S,4aR,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromene-4,10-dione |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-4,6,8,10,12,14-16,21H,5,7,9H2,1-2H3/t12-,14-,15+,16+,18-,19+/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)C4=COC=C4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130; ISBN:9788183602525