Ovalichromene B
PubChem CID: 10981007
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| Compound Synonyms | Ovalichromene B, LMPK12140072, 3',4'-Methylenedioxy-6,6-dimethyl-pyrano [ 2,3:7,8 ] flavanone, 3',4'-Methylenedioxy-6',6'-dimethyl-pyrano [ 2',3':7,8 ] flavanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=CCCOcc6cccc6C=CCO6)C)C)))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)OCO3)Oc2c1ccc1c2C=CCO1 |
| Inchi Key | JRTNAZKQGYGUQE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ovalichromene b |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cC=CC, cOC |
| Compound Name | Ovalichromene B |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18O5/c1-21(2)8-7-14-16(26-21)6-4-13-15(22)10-18(25-20(13)14)12-3-5-17-19(9-12)24-11-23-17/h3-9,18H,10-11H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC(CC3=O)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 | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788172363178