Summary

IMPPAT Phytochemical identifier: IMPHY012542

Phytochemical name: Elephantopin

Synonymous chemical names:
elephantopin

External chemical identifiers:
CID:442206, ChEMBL:CHEMBL400927, ChEBI:4773, ZINC:ZINC000004098062, SureChEMBL:SCHEMBL8401219

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Chemical structure information

SMILES:
O=C(C(=C)C)O[C@H]1CC2=C[C@H](OC2=O)C[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C

InChI:
InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1

InChIKey:
WIQOUTANBFOBPB-KIVXNUBRSA-N

DeepSMILES:
O=CC=C)C))O[C@H]CC=C[C@H]OC5=O)))C[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C

Functional groups:
C=C(C)C(=O)OC, C=C1CCOC1=O, CC1=CCOC1=O, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1=CC(CC3OC32)OC1=O

Scaffold Graph/Node level:
CC1C(O)OC2C1CCC1CC(CC3OC32)OC1O

Scaffold Graph level:
CC1CC2CC1CCC1C(C)C(C)CC1C1CC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.44

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Chemical structure download