Summary

IMPPAT Phytochemical identifier: IMPHY007472

Phytochemical name: Alatanin B

Synonymous chemical names:
alatanin b

External chemical identifiers:
CID:131753052

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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)O)O)C(C(C2O)O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1

InChIKey:
XGIATRRVWDRDPO-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))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)OCC1CCCC(OCC2CCCC(Oc3cc4ccc(OC5CCCC(COC(=O)C=Cc6ccccc6)O5)cc4[o+]c3-c3cccc(OC4CCCCO4)c3)O2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OCC2CCCC(OC3CC4CCC(OC5CCCC(COC(O)CCC6CCCCC6)O5)CC4OC3C3CCCC(OC4CCCCO4)C3)O2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CCC2CCCC(CC3CC4CCC(CC5CCCC(CCC(C)CCC6CCCCC6)C5)CC4CC3C3CCCC(CC4CCCCC4)C3)C2)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: 0.962

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Chemical structure download