Isopongaflavone
PubChem CID: 10958572
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| Compound Synonyms | Isopongaflavone, 64125-33-3, 5-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-one, 5-Methoxy-2-phenyl-8,8-dimethyl-4H,8H-benzo[1,2-b, 5-methoxy-8,8-dimethyl-2-phenylpyrano(2,3-h)chromen-4-one, 5-Methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, Candidin (Tephrosia), Candidine, , MLS000876968, CHEMBL454843, MEGxp0_001260, ACon1_000648, CHEBI:183715, DTXSID601346916, HMS2270I24, LMPK12110181, AKOS040734603, NCGC00169496-01, Isopongaflavone, >=95% (LC/MS-ELSD), SMR000440657, BRD-K53597111-001-01-0, 5-METHOXY-8,8-DIMETHYL-2-PHENYL-4H,8H-PYRANO[2,3-H]CHROMEN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10c=O)cco6)cccccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199, P51450, P00352, Q9F4F7, P02791, Q9Y468, Q16236, Q9UIF8, P39748, P84022, P08659, O75874, O75496, P43220, Q9NUW8, Q13148, Q8WZA2, Q64669, n.a. |
| Iupac Name | 5-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT94, NPT864 |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O4 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPAGRPSAFDXQDN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -5.75 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.129 |
| Synonyms | isoponga flavone, isopongaflavone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Isopongaflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| 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 |
| Esol | -4.3274002000000005 |
| Inchi | InChI=1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3 |
| Smiles | CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C4=CC=CC=C4)C |
| Nring | 4.0 |
| 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:Source_db:npass_chem_all