Summary

IMPPAT Phytochemical identifier: IMPHY007828

Phytochemical name: Alatanin A

Synonymous chemical names:
alatanin a

External chemical identifiers:
CID:131753053

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(ccc2O)c2[o+]c3cc(OC4OC(COC(=O)/C=C/c5cc(OC)c(c(c5)OC)O)C(C(C4O)O)O)cc(c3cc2OC2OC(COC3OC(COC(=O)/C=C/c4cc(OC)c(c(c4)OC)O)C(C(C3O)OC3OC(CO)C(C(C3O)O)O)O)C(C(C2O)O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1

InChIKey:
HWNDTEYNINVJQQ-UHFFFAOYSA-O

DeepSMILES:
OCCOCOcccccc6O))))c[o+]cccOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))O))O))))))ccc6cc%10OCOCCOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))CCC6O))O))O)))))))))O))))))))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c/C=C/C(=O)OC, cO, cOC, cOC(C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCC2CCCC(Oc3cc4ccc(OC5CCCC(COC(=O)C=Cc6ccccc6)O5)cc4[o+]c3-c3cccc(OC4CCCCO4)c3)O2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCC2CCCC(OC3CC4CCC(OC5CCCC(COC(O)CCC6CCCCC6)O5)CC4OC3C3CCCC(OC4CCCCO4)C3)O2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3CC(CC4CCCC(CCC5CC(CCC(C)CCC6CCCCC6)CC(CC6CCCCC6)C5)C4)C(C4CCCC(CC5CCCCC5)C4)CC3C2)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: 0.993

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Chemical structure download