Summary

IMPPAT Phytochemical identifier: IMPHY009641

Phytochemical name: [(4aR,7R,7aR)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate

Synonymous chemical names:
ivhd-valtrate

External chemical identifiers:
CID:129317364

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Chemical structure information

SMILES:
CC(CC(=O)OC1OC=C([C@@]2([C@@H]1[C@@]1(CO1)C(C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C

InChI:
InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19?,22?,23-,25?,26+,27-/m1/s1

InChIKey:
QPMVBTMUWDUUTJ-KUTRIIDVSA-N

DeepSMILES:
CCCC=O)OCOC=C[C@@][C@@H]6[C@@]CO3))CC5)OC=O)C))))))O))COC=O)CCC)C))OC=O)CCC)C))))))))))))))))C

Functional groups:
CC(=O)OC1CCC(C)=CO1, CO, COC(C)=O, C[C@@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3(CO3)C2CO1

Scaffold Graph/Node level:
C1CC2CCC3(CO3)C2CO1

Scaffold Graph level:
C1CCC2C(C1)CCC21CC1

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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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.355

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Chemical structure download