Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008236

Phytochemical name: Lanceolarin

Synonymous chemical names:
lanceolarin, Lanceolarin

External chemical identifiers:
CID:CID_5492234, ChEMBL:CHEMBL1945732, ZINC:ZINC000059728736

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Chemical structure information

SMILES:
OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1

InChIKey:
VGKGODYADVWBQB-NRIIMPDMSA-N

DeepSMILES:
OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCO4)O3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCC4)C3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.034

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Chemical structure download