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3-[[(2S,3R,4S,5R,6R)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

PubChem CID: 101063539

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 720.0
Hydrogen Bond Donor Count 24.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCCC(CC2CCC(CCC(C)CCC3CCCC(CC4CC(CC5CCCC(CCC(C)CCC6CCC(CC7CCCCC7)CC6)C5)CC(C5CC6CCCCC6CC5CC5CCCCC5)C4)C3)CC2)C1
Np Classifier Class Anthocyanidins
Deep Smiles OC[C@@H]O[C@H]Occcccc6))/C=CC=O)OC[C@@H]O[C@H]Occcccc6))/C=CC=O)OC[C@H]O[C@H]Occcccc6O))O[C@H]O[C@@H]COC=O)/C=Ccccccc6))O[C@H]O[C@@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))[C@@H][C@@H][C@H]6O))O))O))))))))c[o+]cccO)ccc6cc%10O[C@H]O[C@@H]COC=O)CC=O)O))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O))))))))))))[C@@H][C@@H][C@@H]6O))O))O)))))))))))))))[C@@H][C@H][C@H]6O))O))O)))))))))))))))[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 127.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCCC(OC2CCC(CCC(O)OCC3CCCC(OC4CC(OC5CCCC(COC(O)CCC6CCC(OC7CCCCO7)CC6)O5)CC(C5OC6CCCCC6CC5OC5CCCCO5)C4)O3)CC2)O1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 3560.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name 3-[[(2S,3R,4S,5R,6R)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C81H91O46+
Scaffold Graph Node Bond Level O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCCC(Oc2ccc(C=CC(=O)OCC3CCCC(Oc4cc(OC5CCCC(COC(=O)C=Cc6ccc(OC7CCCCO7)cc6)O5)cc(-c5[o+]c6ccccc6cc5OC5CCCCO5)c4)O3)cc2)O1
Inchi Key SIVINWHAEBFOIY-XLRMAADOSA-O
Rotatable Bond Count 35.0
Synonyms ternatin a2
Functional Groups CC(=O)O, CO, COC(C)=O, c/C=CC(=O)OC, cO, cO[C@H](C)OC, c[o+]c
Compound Name 3-[[(2S,3R,4S,5R,6R)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Exact Mass 1799.48
Formal Charge 1.0
Monoisotopic Mass 1799.48
Hydrogen Bond Acceptor Count 45.0
Molecular Weight 1800.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 3.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C81H90O46/c82-25-45-57(93)63(99)69(105)76(122-45)115-36-10-1-31(2-11-36)7-16-52(88)111-27-47-59(95)65(101)71(107)78(124-47)117-38-14-5-33(6-15-38)9-18-54(90)113-29-49-61(97)67(103)73(109)80(126-49)120-43-20-34(75-44(23-39-40(85)21-35(84)22-41(39)118-75)121-81-74(110)68(104)62(98)50(127-81)30-114-55(91)24-51(86)87)19-42(56(43)92)119-79-72(108)66(102)60(96)48(125-79)28-112-53(89)17-8-32-3-12-37(13-4-32)116-77-70(106)64(100)58(94)46(26-83)123-77/h1-23,45-50,57-74,76-83,93-110H,24-30H2,(H3-,84,85,86,87,92)/p+1/b16-7-,17-8-,18-9-/t45-,46-,47-,48-,49+,50-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67+,68-,69+,70+,71+,72+,73+,74+,76-,77-,78-,79-,80-,81-/m0/s1
Smiles C1=CC(=CC=C1/C=C\C(=O)OC[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC3=CC=C(C=C3)/C=C\C(=O)OC[C@@H]4[C@H]([C@H]([C@H]([C@H](O4)OC5=CC(=CC(=C5O)O[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)COC(=O)/C=C\C7=CC=C(C=C7)O[C@@H]8[C@@H]([C@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O)C9=[O+]C1=CC(=CC(=C1C=C9O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 3.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145
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