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Pseudobaptigenin

PubChem CID: 5281805

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Compound Synonyms Pseudobaptigenin, 90-29-9, Psi-baptigenin, .psi.-Baptigenin, PSEUDOBABTIGEN, NSC-100796, 7-Hydroxy-3',4'-methylenedioxyisoflavone, 3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one, UNII-78RRL4HLL9, 78RRL4HLL9, 3-(benzo[d][1,3]dioxol-5-yl)-7-hydroxy-4H-chromen-4-one, CHEBI:8602, pseudobaptisin aglycone, 7-hydroxy-3',4'-(methylenedioxy)isoflavone, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one, 3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, NSC 100796, 7-Hydroxy-3', 4'-methylenedioxyisoflavone, CHEMBL486176, 7-Hydroxy-3',4'-(methylenedioxy)-Isoflavone, 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-hydroxy-, DTXSID70237982, NSC100796, 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one, psedobaptigenin, pseudobaptogenin, y-Baptigenin, Spectrum_001748, Spectrum4_001241, Spectrum5_001868, PSEUDOBAPTIGENIN(RG), SCHEMBL73016, KBioGR_001762, KBioSS_002228, PSEUDOBAPTIGENIN [MI], KBio2_002228, KBio2_004796, KBio2_007364, DTXCID20160473, Isoflavone,4'-(methylenedioxy)-, BDBM50299414, CCG-40053, HY-N10616, LMPK12050053, AKOS000277200, FP65443, CS-0618346, N13311, Q7254529, 3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromen-4-one, 4H-1-Benzopyran-4-one,3-benzodioxol-5-yl)-7-hydroxy-, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 9CI, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, ?-Baptigenin
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 65.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCC2CCCC2C1
Np Classifier Class Isoflavones
Deep Smiles Occcccc6)occc6=O))cccccc6)OCO5
Heavy Atom Count 21.0
Classyfire Class Isoflavonoids
Description Isolated from Pisum sativum (pea) and Trifolium pratense (red clover). Pseudobaptigenin is found in many foods, some of which are canada blueberry, oval-leaf huckleberry, radish, and lentils.
Scaffold Graph Node Level OC1C(C2CCC3OCOC3C2)COC2CCCCC21
Classyfire Subclass Isoflav-2-enes
Isotope Atom Count 0.0
Molecular Complexity 460.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P37231, Q07869, Q03181
Iupac Name 3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT99, NPT866, NPT106
Xlogp 2.6
Superclass Phenylpropanoids and polyketides
Subclass Isoflav-2-enes
Gsk 4 400 Rule True
Molecular Formula C16H10O5
Scaffold Graph Node Bond Level O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key KNJNBKINYHZUGC-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -4.096
Rotatable Bond Count 1.0
State Solid
Logd 2.881
Synonyms .psi.-baptigenin, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 9CI, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-hydroxy-, 7-Hydroxy-3', 4'-methylenedioxyisoflavone, 7-Hydroxy-3',4'-(methylenedioxy)-isoflavone, 7-Hydroxy-3',4'-(methylenedioxy)isoflavone, Isoflavone, 7-hydroxy-3',4'-(methylenedioxy)-, Pseudobaptigenin, Pseudobaptisin aglycone, Psi-baptigenin, y-Baptigenin, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 9ci, Y-baptigenin, pseudobaptigenin, psi-baptigenin, ψ-baptigenin
Esol Class Soluble
Functional Groups c1cOCO1, c=O, cO, coc
Compound Name Pseudobaptigenin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 282.053
Formal Charge 0.0
Monoisotopic Mass 282.053
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 282.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.253265723809524
Inchi InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
Smiles C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Isoflavones
Np Classifier Superclass Isoflavonoids

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