Summary

IMPPAT Phytochemical identifier: IMPHY012541

Phytochemical name: Elephantin

Synonymous chemical names:
elephantin

External chemical identifiers:
CID:442205, ChEMBL:CHEMBL399907, ChEBI:520527, ZINC:ZINC000004098061

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Chemical structure information

SMILES:
CC(=CC(=O)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)C

InChI:
InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1

InChIKey:
HSTUUCOYVIWGLJ-DXUAHVLSSA-N

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

Functional groups:
C=C1CCOC1=O, CC(C)=CC(=O)OC, 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: 3.425

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Chemical structure download