Summary

IMPPAT Phytochemical identifier: IMPHY007542

Phytochemical name: Alatanin 2

Synonymous chemical names:
alatanin 2

External chemical identifiers:
CID:44256852, ChEBI:166599

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3ccc(c(c3)OC)O)O)C(C([C@@H]2OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1/t27?,28?,31-,32?,33?,34?,35?,37-,38-,39-/m1/s1

InChIKey:
GHSMFVLHRTWFOO-GPVCNSJHSA-O

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))CC[C@@H]6OC=O)/C=C/cccOC))ccc6)OC)))O))))))))))O))O)))))))CC[C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)OC1COC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OC2CC3CCCCC3OC2C2CCCCC2)OC1COC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1CCC1CCCCC1

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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: 1.671

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Chemical structure download