Summary

IMPPAT Phytochemical identifier: IMPHY005976

Phytochemical name: Indaquassin C

Synonymous chemical names:
indaquassin c

External chemical identifiers:
CID:76330544, ChEMBL:CHEMBL2270645, ZINC:ZINC000103277463

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@H](O)[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@](C1)(O)[C@@](C)(OC4)[C@H]([C@@H]3O)O)C)O)C

InChI:
InChI=1S/C20H26O9/c1-7-4-8(21)14(25)17(2)10(7)11(23)16-19-6-28-18(3,15(26)12(24)13(17)19)20(19,27)5-9(22)29-16/h4,10-16,23-27H,5-6H2,1-3H3/t10-,11-,12-,13-,14-,15+,16-,17+,18+,19+,20-/m1/s1

InChIKey:
WPPVOFUTBNIYFS-QCAWFNPZSA-N

DeepSMILES:
O=CO[C@@H][C@H]O)[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@]C%14)O)[C@@]C)OC5))[C@H][C@@H]6O))O))))))C))O))))C

Functional groups:
CC(=O)OC, CC(C)=CC(C)=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.323

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Chemical structure download