Summary

IMPPAT Phytochemical identifier: IMPHY000390

Phytochemical name: Indaquassin D

Synonymous chemical names:
indaquassin d

External chemical identifiers:
CID:101046538, ZINC:ZINC000255220071

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@H]2[C@H](C)C[C@@H](C(=O)[C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)C[C@@]4(O)[C@](OC3)([C@H]([C@@H]2O)O)C)O)C

InChI:
InChI=1S/C25H34O10/c1-6-10(2)21(31)35-16-14-11(3)7-12(26)18(29)22(14,4)17-15(28)19(30)23(5)25(32)8-13(27)34-20(16)24(17,25)9-33-23/h6,11-12,14-17,19-20,26,28,30,32H,7-9H2,1-5H3/b10-6+/t11-,12+,14-,15-,16-,17-,19+,20-,22+,23-,24+,25-/m1/s1

InChIKey:
IQVYKVSTCBYLQT-KXQHYISPSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@H][C@H]C)C[C@@H]C=O)[C@]6C)[C@@H][C@@][C@@H]%10OC=O)C[C@@]6O)[C@]OC9))[C@H][C@@H]%10O))O))C)))))))))))O))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5C(=O)CCCC5CC(O1)C24CO3

Scaffold Graph/Node level:
OC1CC2C3CCC4C5C(O)CCCC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3C3CCC4CCC23C4C1

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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: 3.071

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Chemical structure download