Summary

IMPPAT Phytochemical identifier: IMPHY010764

Phytochemical name: Spergulagenic acid a

Synonymous chemical names:
spergulagenic acid a

Chemical structure information

SMILES:
COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C(=O)O

InChI:
InChI=1S/C33H50O6/c1-20(34)39-25-12-13-30(5)23(28(25,2)3)11-14-32(7)24(30)10-9-21-22-19-29(4,27(37)38-8)15-17-33(22,26(35)36)18-16-31(21,32)6/h9,22-25H,10-19H2,1-8H3,(H,35,36)/t22-,23-,24+,25-,29-,30-,31+,32+,33-/m0/s1

InChIKey:
UYHIXEUNWATGDQ-UBOYTANYSA-N

DeepSMILES:
COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)C))))))))))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.062

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Chemical structure download