Robustone
PubChem CID: 5983661
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| Compound Synonyms | robustone, 7-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one, KBio1_001150, 7-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethylpyrano(3,2-g)chromen-6-one, Spectrum_000344, SpecPlus_000110, Spectrum3_001734, Spectrum4_001545, Spectrum5_000110, BSPBio_003408, KBioGR_002010, KBioSS_000824, SPECTRUM210454, DivK1c_006206, CHEMBL252722, KBio2_000824, KBio2_003392, KBio2_005960, KBio3_002628, CHEBI:188957, C21H16O6, CCG-39587, LMPK12050245, SDCCGMLS-0066478.P001, NCGC00095520-01, NCGC00095520-02, NCGC00178085-01, 22044-56-0, BRD-K16117851-001-01-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | O=cccocc6cO)ccc6)OCC=C6))C)C))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H16O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | KGSSUTVUTPLSQW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | robustone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Robustone |
| Exact Mass | 364.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.3 |
| 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/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788172362300