Summary

IMPPAT Phytochemical identifier: IMPHY012697

Phytochemical name: Tragopogonsaponin A

Synonymous chemical names:
tragopogonsaponin a

External chemical identifiers:
CID:3846150, ChEBI:176273

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Chemical structure information

SMILES:
OC1C(O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CC(C1(C2CC(C)(C)CC1)C(=O)O)O)C)C

InChI:
InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)

InChIKey:
AJLARCXOASFHQQ-UHFFFAOYSA-N

DeepSMILES:
OCCO)COCC6O))C=O)O))))OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.081

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Chemical structure download