Lupiwighteone

PubChem CID: 5317480

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Compound Synonyms	Lupiwighteone, 104691-86-3, 8-prenylgenistein, 5,7,4'-Trihydroxy-8-prenylisoflavone, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one, 5,7,4'-Trihydroxy-8-(3,3-dimethylallyl)isoflavone, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 8-Prenylgenistein, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 8-Prenylgenistein, 8-Isopentenylgenistein, S5W46B3BUM, SCHEMBL757741, MEGxp0_000421, CHEMBL3616491, CHEBI:185842, YGCCASGFIOIXIN-UHFFFAOYSA-N, DTXSID601132953, GLXC-16005, BCP06418, HY-N3354, LMPK12050196, AKOS032950070, 4H-1-Benzopyran-4-one,5,7-dihydroxy-3- (4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, DA-49786, FP137754, MS-25142, CS-0023972, E80612, 3-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-ENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-chromen-4-one #, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, Lupiwighteone
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	87.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class	Isoflavones
Deep Smiles	CC=CCccO)cccc6occc6=O))cccccc6))O))))))))))O)))))))C
Heavy Atom Count	25.0
Classyfire Class	Isoflavonoids
Description	Isolated from Glycyrrhiza uralensis (Chinese licorice) and Vigna angularis (azuki bean). Lupiwighteone is found in herbs and spices, pulses, and adzuki bean.
Scaffold Graph Node Level	OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass	Isoflav-2-enes
Isotope Atom Count	0.0
Molecular Complexity	554.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P18031, P14679, Q16236
Iupac Name	5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Prediction Hob	1.0
Class	Isoflavonoids
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	4.6
Superclass	Phenylpropanoids and polyketides
Subclass	Isoflav-2-enes
Gsk 4 400 Rule	False
Molecular Formula	C20H18O5
Scaffold Graph Node Bond Level	O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme	0.0
Inchi Key	YGCCASGFIOIXIN-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.15
Logs	-3.091
Rotatable Bond Count	3.0
Logd	3.01
Synonyms	5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 5,7,4'-Trihydroxy-8-prenylisoflavone, Lupiwighteone, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, lupiwighteone
Substituent Name	Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class	Moderately soluble
Functional Groups	CC=C(C)C, c=O, cO, coc
Compound Name	Lupiwighteone
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	338.115
Formal Charge	0.0
Monoisotopic Mass	338.115
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	338.4
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	-4.6074258
Inchi	InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
Smiles	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C
Nring	3.0
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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49. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Echinata (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
51. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
52. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference:
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58. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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69. Outgoing r'ship FOUND_IN to/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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99. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Vigna Angularis (Plant) Rel Props:Source_db:fooddb_chem_all
101. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:

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