Retrohelioxanthin
PubChem CID: 492901
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| Compound Synonyms | Retrohelioxanthin, CHEMBL605191, SCHEMBL6912249, ZHU-IX-139-2, 7,8-Methylendioxy-1-(3',4'-methylenedioxyphenyl)-3-hydroxymethylnapthalene-2-carboxylic acid lactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCC4CCCC4C3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | O=COCcc5ccccccc6)OCO5))))))))ccc6)cccc6OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CCC4OCOC4C3C(C3CCC4OCOC4C3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(1,3-benzodioxol-5-yl)-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H12O6 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4 |
| Inchi Key | LUPBOBWJAIWMIH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | retrohelioxanthin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC |
| Compound Name | Retrohelioxanthin |
| Exact Mass | 348.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H12O6/c21-20-18-12(7-22-20)5-10-2-4-14-19(26-9-24-14)17(10)16(18)11-1-3-13-15(6-11)25-8-23-13/h1-6H,7-9H2 |
| Smiles | C1C2=C(C(=C3C(=C2)C=CC4=C3OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Neesii (Plant) Rel Props:Reference:ISBN:9770972795006