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Kuwanon V

PubChem CID: 45485203

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Compound Synonyms kuwanon V, CHEMBL570609, (E)-1-(3-((1S,5S,6R)-6-(3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl)-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (e)-2',4,4'-Trihydroxy-3'-(3-methyl-5a-(4-hydroxyphenyl)-6b-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-2-cyclohexene-1b-yl)chalcone, (e)-2',4,4'-Trihydroxy-3'-(3-methyl-5I+--(4-hydroxyphenyl)-6I2-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-2-cyclohexene-1I2-yl)chalcone, (e)-2',4,4'-Trihydroxy-3'-[3-methyl-5a-(4-hydroxyphenyl)-6b-[2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl]-2-cyclohexene-1b-yl]chalcone, (e)-2',4,4'-Trihydroxy-3'-[3-methyl-5I+--(4-hydroxyphenyl)-6I2-[2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl]-2-cyclohexene-1I2-yl]chalcone, BDBM50303003
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 156.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1
Np Classifier Class Chalcones
Deep Smiles CC=CCccO)cccc6O)))C=O)[C@H][C@H]C=CC[C@@H]6cccccc6))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6))O))))))))))))))))))))))C
Heavy Atom Count 48.0
Classyfire Class Diarylheptanoids
Scaffold Graph Node Level OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1
Classyfire Subclass Linear diarylheptanoids
Isotope Atom Count 0.0
Molecular Complexity 1180.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a., Q16665, Q99814, P18031
Iupac Name (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT211, NPT178
Xlogp 8.0
Gsk 4 400 Rule False
Molecular Formula C40H38O8
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1
Prediction Swissadme 0.0
Inchi Key MYKDNKGHXHALEF-SJIVMEQQSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2
Logs -2.206
Rotatable Bond Count 9.0
Logd 3.553
Synonyms kuwanon v
Esol Class Poorly soluble
Functional Groups CC(C)=CC, CC=C(C)C, c/C=C/C(c)=O, cC(C)=O, cO
Compound Name Kuwanon V
Prediction Hob Swissadme 0.0
Exact Mass 646.257
Formal Charge 0.0
Monoisotopic Mass 646.257
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 646.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -8.6405632
Inchi InChI=1S/C40H38O8/c1-22(2)4-14-29-35(45)20-26(21-36(29)46)39(47)37-31(25-8-12-28(42)13-9-25)18-23(3)19-32(37)38-34(44)17-15-30(40(38)48)33(43)16-7-24-5-10-27(41)11-6-24/h4-13,15-17,19-21,31-32,37,41-42,44-46,48H,14,18H2,1-3H3/b16-7+/t31-,32+,37-/m1/s1
Smiles CC1=C[C@@H]([C@@H]([C@H](C1)C2=CC=C(C=C2)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Flavonoids

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  • 45. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
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