Summary

IMPPAT Phytochemical identifier: IMPHY010561

Phytochemical name: (1S,2S,6S,10R,11S,14S,15R,18R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

Synonymous chemical names:
lantanilic, lantanilic acid, lantanilic acid (22beta-beta,beta-dimethylacryloyloxy-3,25-epoxy-3alpha-hydroxy-olean-12-ene-28-oic acid

External chemical identifiers:
CID:44584761, ChEMBL:CHEMBL508444, ZINC:ZINC000101683586

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Chemical structure information

SMILES:
CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@](C1(C)C)(OC3)O)C)C(=O)O)C

InChI:
InChI=1S/C35H52O6/c1-21(2)17-27(36)41-26-19-29(3,4)18-23-22-9-10-25-32(8,31(22,7)13-15-34(23,26)28(37)38)12-11-24-30(5,6)35(39)16-14-33(24,25)20-40-35/h9,17,23-26,39H,10-16,18-20H2,1-8H3,(H,37,38)/t23-,24-,25-,26+,31+,32+,33+,34-,35+/m0/s1

InChIKey:
HGMVESCHSMFWDD-FFHSXQEQSA-N

DeepSMILES:
CC=CC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@]C6C)C))OC6))O)))))))))))))C))))C=O)O)))))))))))C

Functional groups:
CC(=O)O, CC(C)=CC(=O)OC, CC=C(C)C, CO[C@@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3

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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: 3.335

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Chemical structure download