Summary

IMPPAT Phytochemical identifier: IMPHY009978

Phytochemical name: Amritoside

Synonymous chemical names:
4-gentiotrioside (amritoside)

External chemical identifiers:
CID:73981613

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Chemical structure information

SMILES:
OCC1OC(OCC2OC(Oc3cc4c(=O)oc5c6c4c(c3O)oc(=O)c6cc(c5O)O)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2

InChIKey:
FHIYBTOOLROABN-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCOcccc=O)occc6cc%10O))oc=O)c6ccc%10O))O))))))))))))))))CCC6O))O))O)))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c=O, cO, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc(OC3CCCC(COC4CCCCO4)O3)cc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CC(OC3CCCC(COC4CCCCO4)O3)CC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CC(CC3CCCC(CCC4CCCCC4)C3)CC3C(C)CC4CCCC1C4C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.737

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Chemical structure download