Summary

IMPPAT Phytochemical identifier: IMPHY002090

Phytochemical name: Ajugapantin A

Synonymous chemical names:
ajugapantin a

External chemical identifiers:
CID:12136681, ChEMBL:CHEMBL522544, ChEBI:69885, ZINC:ZINC000042890374

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Chemical structure information

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

InChI:
InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1

InChIKey:
KBIJVGBQDPMKKO-BAOLRMIKSA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6[C@@H]CC[C@]%10CO3)))))OC=O)C)))))C)C[C@@H]C=CC=O)OC5)))))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: Pentacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.16

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Chemical structure download