3'-Methoxypongapin
PubChem CID: 15838767
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| Compound Synonyms | 3'-Methoxypongapin, 3-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)furo(2,3-h)chromen-4-one, 3-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one, 5'-methoxypongapin, C20H14O7, LMPK12111576, 60077-58-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6OCO5))))))coccc=O)c6OC))))cccc6cco5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12 |
| Inchi Key | VKSKFMRCZHZMHZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3'-methoxypongapin, 3-methoxypongapin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | 3'-Methoxypongapin |
| Exact Mass | 366.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.3 |
| 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/C20H14O7/c1-22-14-7-10(8-15-19(14)26-9-25-15)17-20(23-2)16(21)12-3-4-13-11(5-6-24-13)18(12)27-17/h3-8H,9H2,1-2H3 |
| Smiles | COC1=CC(=CC2=C1OCO2)C3=C(C(=O)C4=C(O3)C5=C(C=C4)OC=C5)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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