Summary

IMPPAT Phytochemical identifier: IMPHY002764

Phytochemical name: Ajugamacrin B

Synonymous chemical names:
ajugamacrin b

External chemical identifiers:
CID:101370736

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Chemical structure information

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

InChI:
InChI=1S/C31H44O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h12,17-18,23-25,27H,8-11,13-16H2,1-7H3/t17?,18-,23?,24-,25+,27+,29-,30+,31+/m0/s1

InChIKey:
JPFTWOXTEMZXOG-TZSZWNSHSA-N

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.045

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Chemical structure download