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Chryseriol

PubChem CID: 5280666

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Compound Synonyms Chrysoeriol, 491-71-4, Chryseriol, 3'-Methoxyapigenin, Luteolin 3'-methyl ether, 3'-O-Methylluteolin, 3'-O-Methyluteolin, 4',5,7-trihydroxy-3'-methoxyflavone, Chrysoriol, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one, 5,7,4'-Trihydroxy-3'-methoxyflavone, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, 3'-Methoxy-4',5,7-trihydroxyflavone, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, EINECS 207-742-6, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone, BRN 0295004, CRESOROL, CCRIS 9338, CHEBI:16514, UNII-Q813145M20, MFCD00016780, CHEMBL214321, Q813145M20, DTXSID60197687, FLAVONE, 4',5,7-TRIHYDROXY-3'-METHOXY-, Chrysoeriol (>90%), Chrysoeril, Scoparol, Chrysoeriol?, 3''-Methoxyapigenin, Chrysoeriol (Scoparol), Chrysoeriol (Standard), Luteolin 3''-methyl ether, MLS001048958, SCHEMBL293757, cid_5280666, DTXCID20120178, HMS2271C08, BCP28924, UWC94148, AC9701, BDBM50241084, LMPK12110799, NSC732318, AKOS004110683, FC20423, HY-121471R, NSC-732318, 4',5,7-Trihydroxy-3'-methoxy-Flavone, NCGC00163527-01, 4'',5,7-trihydroxy-3''-methoxyflavone, MS-24322, SMR000386981, SY252786, 2-(5-methoxy,7-dihydroxy-benzpyran-4-one, DB-333932, HY-121471, CS-0082151, NS00031865, 3?-METHOXY-4?,5,7-TRIHYDROXYFLAVONE, C04293, AH-214/21165012, EN300-17991263, SR-01000758948, Q2967432, SR-01000758948-3, Chryseriol, 3'-Methoxyapigenin, Luteolin 3'-methyl ether, 2-(5-methoxy,4-hydroxyphenyl)5,7-dihydroxy-benzpyran-4-one, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI, 3 inverted exclamation mark -Methoxy-4 inverted exclamation mark ,5,7-trihydroxyflavone, 207-742-6, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 4',5,7-Trihydroxy-3'-methoxyflavone, 3'-Methoxy-4',5,7-trihydroxyfl avone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COcccccc6O))))ccc=O)cco6)cccc6O)))O
Heavy Atom Count 22.0
Classyfire Class Flavonoids
Description Isolated from Phoenix dactylifera (date). Chrysoeriol 7-disulfoglucoside is found in fruits.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 462.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O42713, P80457, P47199, P33527, Q92887, P37231, Q07869, P05177, P04798, Q16678, Q03164, Q27686, P10636, P00352, P06746, O15648, Q96QE3, O95149, P39748, P84022, P08659, O75496, P38398, Q13526, Q57TT1, Q03181, Q9NUW8, P09917, O94782, Q9NR56, Q04206, P22734, n.a., P09467
Iupac Name 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1594, NPT208, NPT1603, NPT1604, NPT1038, NPT51, NPT94, NPT59
Xlogp 1.7
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C16H12O6
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key SCZVLDHREVKTSH-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -3.709
Rotatable Bond Count 2.0
State Solid
Logd 2.694
Synonyms 4',5,7-Trihydroxy-3'-methoxyflavone 7-O-(di-O-sulfo-b-D-glucopyranoside), Chrysoeriol 7-disulfoglucoside, Chrysoeriol 7-O-(di-O-sulfo-b-D-glucopyranoside), 2-(5-methoxy,4-hydroxyphenyl)5,7-dihydroxy-benzpyran-4-one, 3'-Methoxy-4',5,7-trihydroxyflavone, 3'-Methoxyapigenin, 3'-O-Methylluteolin, 3'-O-Methyluteolin, 4',5,7-Trihydroxy-3'-methoxy-flavone, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI, 5,7,4'-Trihydroxy-3'-methoxyflavone, Chryseriol, Chrysoeriol, Flavone, 4',5,7-trihydroxy-3'-methoxy-, Luteolin 3'-methyl ether, Scoparol, 4',5,7-Trihydroxy-3'-methoxyflavone 7-O-[b-D-glucuronopyranosyl-(1->2)-b-D-glucuronopyranoside], Chrysoeriol 7-(2''-glucuronylglucuronide), Chrysoeriol 7-[glucuronosyl-(1->2)-glucuronoside], Chrysoeriol 7-O-[b-D-glucuronopyranosyl-(1->2)-b-D-glucuronopyranoside], Luteolin 3'-methyl ether 7-glucuronosyl-(1->2)-glucuronide, 4',5,7-Trihydroxy-3'-methoxyflavone 7-O-[b-D-glucuronopyranosyl-(->?)-b-D-glucuronopyranosyl-(->?)-b-D-glucuronopyranoside], Chrysoeriol 7-[glucuronyl-(->?)-glucuronyl-(->?)-b-D-glucuronide], Chrysoeriol 7-O-[b-D-glucuronopyranosyl-(->?)-b-D-glucuronopyranosyl-(->?)-b-D-glucuronopyranoside], Chrysoeriol 7-triglucuronide, 8-Chrysoeriol, 2-(5-Methoxy,4-hydroxyphenyl)5,7-dihydroxy-benzpyran-4-one, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 9ci, 3’-Methoxy-4’,5,7-trihydroxyflavone, 3’-Methoxyapigenin, 3’-O-Methylluteolin, 5,7,4’-Trihydroxy-3’-methoxyflavone, Chrysoriol, Luteolin 3’-methyl ether, chrysoeriol, chrysoseriol, luteolin 3'-methyl ether, scoparol(α-amyrin)
Substituent Name 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Chryseriol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 300.063
Formal Charge 0.0
Monoisotopic Mass 300.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 300.26
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 -3.273331018181818
Inchi InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
Smiles COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 3'-O-methylated flavonoids
Np Classifier Superclass Flavonoids