Summary

IMPPAT Phytochemical identifier: IMPHY013592

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

Synonymous chemical names:
camaric acid

External chemical identifiers:
CID:91895465, ZINC:ZINC000026270056, MolPort-035-706-513

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Chemical structure information

SMILES:
C/C=C(C(=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/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1

InChIKey:
RSKOPEQHBSFOLQ-OTHZFUNLSA-N

DeepSMILES:
C/C=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:
C/C=C(/C)C(=O)OC, 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: 3.5

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Chemical structure download