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[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate

PubChem CID: 101115386

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 696.0
Hydrogen Bond Donor Count 25.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCC(CC2CCCCC2)C1)CCC1CCCC(CC2CCC(CCC(C)CCC3CCC(CC4CCCC(CCC(C)CCC5CCCC(CC6CCCCC6)C5)C4)C(CC4CC5C(CC6CCCCC6)CCCC5CC4C4CCCCC4)C3)CC2)C1
Np Classifier Class Anthocyanidins
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6))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)))))))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O[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)))))))O))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))O))O))))))c[o+]6)cccccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 122.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC(CCC1CCCC(OC2CCCCO2)C1)OCC1CCCC(OC2CCC(CCC(O)OCC3CCC(OC4CCCC(COC(O)CCC5CCCC(OC6CCCCO6)C5)O4)C(OC4CC5C(OC6CCCCO6)CCCC5OC4C4CCCCC4)O3)CC2)O1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 3360.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C78H89O44+
Scaffold Graph Node Bond Level O=C(C=Cc1cccc(OC2CCCCO2)c1)OCC1CCCC(Oc2ccc(C=CC(=O)OCC3CCC(OC4CCCC(COC(=O)C=Cc5cccc(OC6CCCCO6)c5)O4)C(Oc4cc5c(OC6CCCCO6)cccc5[o+]c4-c4ccccc4)O3)cc2)O1
Inchi Key RGVQQOWPZHERDC-WVYMXQQSSA-O
Rotatable Bond Count 31.0
Synonyms anthocyanin 1
Functional Groups CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cC=CC(=O)OC, cO, cO[C@@H](C)OC, cO[C@H](C)OC, c[o+]c
Compound Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
Exact Mass 1729.47
Formal Charge 1.0
Monoisotopic Mass 1729.47
Hydrogen Bond Acceptor Count 43.0
Molecular Weight 1730.5
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/C78H88O44/c79-23-45-54(90)60(96)67(103)74(116-45)112-41-21-33(82)20-40-35(41)22-44(71(111-40)32-8-13-36(83)39(86)19-32)115-78-72(122-77-70(106)64(100)58(94)49(120-77)27-108-53(89)16-7-31-4-12-38(85)43(18-31)114-76-69(105)62(98)56(92)47(25-81)118-76)65(101)59(95)50(121-78)28-109-51(87)14-5-29-1-9-34(10-2-29)110-73-66(102)63(99)57(93)48(119-73)26-107-52(88)15-6-30-3-11-37(84)42(17-30)113-75-68(104)61(97)55(91)46(24-80)117-75/h1-22,45-50,54-70,72-81,90-106H,23-28H2,(H4-,82,83,84,85,86,88,89)/p+1/b14-5+/t45-,46+,47-,48-,49+,50-,54-,55+,56-,57-,58+,59-,60+,61-,62+,63+,64-,65+,66-,67-,68+,69-,70+,72-,73-,74-,75+,76-,77-,78-/m1/s1
Smiles C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)COC(=O)C=CC8=CC(=C(C=C8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C=CC1=CC(=C(C=C1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075
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