Summary

IMPPAT Phytochemical identifier: IMPHY010562

Phytochemical name: Lantanolic acid

Synonymous chemical names:
lantanolic, lantanolic acid

External chemical identifiers:
CID:15560079, ChEMBL:CHEMBL490344

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Chemical structure information

SMILES:
OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@@]54CC[C@](C3(C)C)(OC5)O)[C@@H]2CC(CC1)(C)C)C

InChI:
InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,26+,27+,28-,29+,30+/m0/s1

InChIKey:
UFVGYQQCHANGSN-XFGDDKMHSA-N

DeepSMILES:
OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@]C6C)C))OC6))O))))))))))))[C@@H]6CCCC%10))C)C)))))C

Functional groups:
CC(=O)O, 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: 3.443

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Chemical structure download