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Lapathoside A

PubChem CID: 10011201

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Compound Synonyms lapathoside A, [(2R,3R,4S,5S)-3-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3R,4S,5S)-3-hydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-4-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL503003, 373646-49-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 313.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CCC1CCCC(CC2(CCC(C)CCC3CCCCC3)CC(CCC(C)CCC3CCCCC3)CC2CC(C)CCC2CCCCC2)C1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles COccc/C=C/C=O)OC[C@@]O[C@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))O[C@@H][C@H][C@@H]5OC=O)/C=C/cccccc6))O))))))))))O))COC=O)/C=C/cccccc6))O))))))))))))))))))ccc6O
Heavy Atom Count 71.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)OCC1CCCC(OC2(COC(O)CCC3CCCCC3)OC(COC(O)CCC3CCCCC3)CC2OC(O)CCC2CCCCC2)O1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 1840.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2R,3R,4S,5S)-3-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.6
Gsk 4 400 Rule False
Molecular Formula C50H50O21
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OCC1CCCC(OC2(COC(=O)C=Cc3ccccc3)OC(COC(=O)C=Cc3ccccc3)CC2OC(=O)C=Cc2ccccc2)O1
Inchi Key CYVTUSSATYABLE-CBLZDQSNSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 23.0
Synonyms lapathoside a
Esol Class Poorly soluble
Functional Groups CO, C[C@](C)(OC)O[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC
Compound Name Lapathoside A
Exact Mass 986.284
Formal Charge 0.0
Monoisotopic Mass 986.284
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 986.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 4.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C50H50O21/c1-63-36-23-30(7-17-34(36)53)11-20-41(56)65-25-38-44(59)46(61)47(62)49(68-38)71-50(27-67-42(57)21-12-31-8-18-35(54)37(24-31)64-2)48(69-43(58)22-10-29-5-15-33(52)16-6-29)45(60)39(70-50)26-66-40(55)19-9-28-3-13-32(51)14-4-28/h3-24,38-39,44-49,51-54,59-62H,25-27H2,1-2H3/b19-9+,20-11+,21-12+,22-10+/t38-,39-,44-,45-,46+,47-,48+,49-,50+/m1/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 4.0
Egan Rule False
Np Classifier Superclass Phenylpropanoids (C6-C3)

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