Summary

IMPPAT Phytochemical identifier: IMPHY000413

Phytochemical name: Anthocyanin 1

Synonymous chemical names:
anthocyanin 1

External chemical identifiers:
CID:101115386

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(c(c5)O[C@H]5O[C@@H](CO)[C@@H]([C@H]([C@@H]5O)O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O[C@H]2O[C@@H](COC(=O)C=Cc4ccc(c(c4)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
RGVQQOWPZHERDC-WVYMXQQSSA-O

DeepSMILES:
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

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

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Molecular scaffolds

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

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

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 0.861

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Chemical structure download