Summary

IMPPAT Phytochemical identifier: IMPHY014229

Phytochemical name: leucasperones A

Synonymous chemical names:
leucasperones a

External chemical identifiers:
CID:11843975, ChEMBL:CHEMBL523257

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Chemical structure information

SMILES:
C=CC(CC([C@@]1(C)[C@@H](C)C[C@H](C2=C1CCC(=O)[C@]2(C)COC(=O)C)OC(=O)C)OC(=O)C)(O)C

InChI:
InChI=1S/C26H38O8/c1-9-24(6,31)13-22(34-18(5)29)26(8)15(2)12-20(33-17(4)28)23-19(26)10-11-21(30)25(23,7)14-32-16(3)27/h9,15,20,22,31H,1,10-14H2,2-8H3/t15-,20+,22?,24?,25-,26-/m0/s1

InChIKey:
MFWAONAGQVIAJO-RZABVCLVSA-N

DeepSMILES:
C=CCCC[C@@]C)[C@@H]C)C[C@H]C=C6CCC=O)[C@]6C)COC=O)C))))))))))OC=O)C)))))))OC=O)C)))))O)C

Functional groups:
C=CC, CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2=C(CCCC2)C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.644

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Chemical structure download