Summary

IMPPAT Phytochemical identifier: IMPHY005781

Phytochemical name: (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S)-2-methylbutanoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Synonymous chemical names:
lantadene c

External chemical identifiers:
CID:20055919, ZINC:ZINC000136036071

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Chemical structure information

SMILES:
CC[C@@H](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@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C

InChI:
InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h11,21,23-25,27H,10,12-20H2,1-9H3,(H,38,39)/t21-,23-,24-,25+,27+,32-,33+,34+,35-/m0/s1

InChIKey:
KVXZSWTXYDUXID-INIFWYTLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: 3.116

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Chemical structure download