Polystachin
PubChem CID: 155365
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 70270-39-2, DTXSID00220509, 4H-Furo(2,3-h)-1-benzopyran-4-one, 9-(1,2-bis(acetyloxy)-2-methylpropyl)-8,9-dihydro-5-methoxy-2-phenyl-, (R-(R*,S*))-, [(1R)-2-acetyloxy-1-[(9S)-5-methoxy-4-oxo-2-phenyl-8,9-dihydrofuro[2,3-h]chromen-9-yl]-2-methylpropyl] acetate, ((1R)-2-acetyloxy-1-((9S)-5-methoxy-4-oxo-2-phenyl-8,9-dihydrofuro(2,3-h)chromen-9-yl)-2-methylpropyl) acetate, DTXCID80143000 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccOC[C@H]c5cc9c=O)cco6)cccccc6))))))))))))[C@H]COC=O)C)))C)C))OC=O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R)-2-acetyloxy-1-[(9S)-5-methoxy-4-oxo-2-phenyl-8,9-dihydrofuro[2,3-h]chromen-9-yl]-2-methylpropyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC3 |
| Inchi Key | IOELSRBWPWTRTK-CRICUBBOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | polystachin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, c=O, cOC, coc |
| Compound Name | Polystachin |
| Exact Mass | 466.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O8/c1-14(27)32-25(26(3,4)34-15(2)28)17-13-31-21-12-20(30-5)23-18(29)11-19(33-24(23)22(17)21)16-9-7-6-8-10-16/h6-12,17,25H,13H2,1-5H3/t17-,25-/m1/s1 |
| Smiles | CC(=O)O[C@H]([C@@H]1COC2=CC(=C3C(=O)C=C(OC3=C12)C4=CC=CC=C4)OC)C(C)(C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aphanamixis Polystachya (Plant) Rel Props:Reference:ISBN:9788172360818