Summary

IMPPAT Phytochemical identifier: IMPHY014303

Phytochemical name: [(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate

Synonymous chemical names:
ajugamarin f4

External chemical identifiers:
CID:14356990

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Chemical structure information

SMILES:
CC[C@@H](C(=O)O[C@H](C1=CC(=O)OC1)C[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC[C@@]12CO1)COC(=O)C)OC(=O)C)C

InChI:
InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17-,18+,22-,23+,24-,27-,28-,29-/m0/s1

InChIKey:
LJHYCABROUGORR-DUWLCKCXSA-N

DeepSMILES:
CC[C@@H]C=O)O[C@H]C=CC=O)OC5)))))C[C@@]C)[C@H]C)C[C@@H][C@@][C@@H]6CCC[C@]6CO3)))))))COC=O)C)))))OC=O)C)))))))))))C

Functional groups:
CC(=O)OC, CC1=CC(=O)OC1, COC(C)=O, C[C@@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1

Scaffold Graph/Node level:
OC1CC(CCC2CCCC3C2CCCC32CO2)CO1

Scaffold Graph level:
CC1CCC(CCC2CCCC3C2CCCC32CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.135

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Chemical structure download