Neobavaisoflavone

PubChem CID: 5320053

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Compound Synonyms	Neobavaisoflavone, 41060-15-5, 3'-Prenyldaidzein, 3''-PRENYLDAIDZEIN, CHEBI:66614, 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one, DTXSID30415769, 7-Hydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-4H-chromen-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one, 7,4'-dihydroxy-3'-(3-methyl-buten-2-yl)isoflavone, 7,4'-dihydroxy-3'-(gamma,gamma-dimethylallyl)isoflavone, 7-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-4H-chromen-4-one, 7-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one, 7-Hydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-4H-1-benzopyran-4-one, MFCD00800660, Neobavaisoflavone (Standard), 4',7-Dihydroxy-3'-(3-methyl-2-butenyl)isoflavone, CHEMBL512693, SCHEMBL23028387, HY-N0720R, DTXCID00366618, GLXC-13259, HY-N0720, MSK11187, Neobavaisoflavone, >=98% (HPLC), LMPK12050027, s9286, AKOS032948372, CCG-265102, CS-3755, FP65320, AC-34893, AS-57049, DA-56095, N1122, NS00097253, 7,4'-Dihydroxy-3'-(g,g-dimethylallyl)isoflavone, AO-166/21204005, 7,4'-Dihydroxy-3'-(I3,I3-dimethylallyl)isoflavone, Q27135233, 7,4'-dihydroxy-3'-gamma,gamma-dimethylallyl isoflavone, 7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, 4H-1-Benzopyran-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]- (9CI), 7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one, Neobavaisoflavone, Neobavaisoflavone, 7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one, Neobavaisoflavone7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one, CHEBI:66614, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class	Isoflavones
Deep Smiles	CC=CCcccccc6O))))ccoccc6=O))cccc6)O))))))))))))))C
Heavy Atom Count	24.0
Classyfire Class	Isoflavonoids
Scaffold Graph Node Level	OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass	Isoflav-2-enes
Isotope Atom Count	0.0
Molecular Complexity	532.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	n.a.
Iupac Name	7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	4.4
Gsk 4 400 Rule	False
Molecular Formula	C20H18O4
Scaffold Graph Node Bond Level	O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme	0.0
Inchi Key	OBGPEBYHGIUFBN-UHFFFAOYSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.15
Logs	-3.238
Rotatable Bond Count	3.0
Logd	3.252
Synonyms	3-c-prenyl-daidzein, neobavaisoflavone
Esol Class	Moderately soluble
Functional Groups	CC=C(C)C, c=O, cO, coc
Compound Name	Neobavaisoflavone
Prediction Hob Swissadme	0.0
Exact Mass	322.121
Formal Charge	0.0
Monoisotopic Mass	322.121
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	322.4
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	-4.4082653333333335
Inchi	InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
Smiles	CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Isoflavonoids

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69. Outgoing r'ship FOUND_IN to/from Teucrium Yemense (Plant) Rel Props:Reference:

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Neobavaisoflavone

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Phytochemical Properties

Associated Connections 69

Plant Connections 69