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Kurarinol

PubChem CID: 44563198

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Compound Synonyms Kurarinol, 855746-98-4, CHEBI:81093, (2S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one, (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl]-5-methoxy-2,3-dihydro-4H-1-benzopyran-4-one, 4'',5''-Dihydro-5''-hydroxysophoraflavanone G 5-methyl ether, (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-((2R)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl)-5-methoxy-2,3-dihydro-4H-1-benzopyran-4-one, (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-((2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one, CHEMBL455667, DTXSID401318587, GLXC-18739, 52482-99-2, BDBM50366788, AKOS040760508, FS-7789, (S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-8-((R)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl)-5-methoxychroman-4-one, DA-64798, HY-122933, CS-0090489, C17444, Q27155049
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavanones
Deep Smiles COcccO)ccc6C=O)C[C@H]O6)cccccc6O)))O))))))))))C[C@H]C=C)C))CCCO)C)C
Heavy Atom Count 33.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 692.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id O54735, P54748, P56817
Iupac Name (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT740
Xlogp 4.2
Gsk 4 400 Rule False
Molecular Formula C26H32O7
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2ccccc21
Prediction Swissadme 1.0
Inchi Key XMUPAAIHKAIUSU-QRQCRPRQSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4230769230769231
Logs -4.097
Rotatable Bond Count 8.0
Logd 3.134
Synonyms kurarinol
Esol Class Moderately soluble
Functional Groups C=C(C)C, CO, cC(C)=O, cO, cOC
Compound Name Kurarinol
Prediction Hob Swissadme 0.0
Exact Mass 456.215
Formal Charge 0.0
Monoisotopic Mass 456.215
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 456.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.082807909090912
Inchi InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1
Smiles CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids