Summary

IMPPAT Phytochemical identifier: IMPHY012576

Phytochemical name: [(2R,3R,4bR,8R,8aR,9S)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate

Synonymous chemical names:
ajugarin-i

External chemical identifiers:
CID:481707

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Chemical structure information

SMILES:
CC(=O)OC[C@@]12[C@@H](O)CC3C([C@H]1CCC[C@@]12CO1)C[C@@]([C@@H](C3)C)(C)CCC1=CC(=O)OC1

InChI:
InChI=1S/C26H38O6/c1-16-9-19-11-22(28)26(15-31-17(2)27)21(5-4-7-25(26)14-32-25)20(19)12-24(16,3)8-6-18-10-23(29)30-13-18/h10,16,19-22,28H,4-9,11-15H2,1-3H3/t16-,19?,20?,21-,22+,24-,25+,26+/m1/s1

InChIKey:
PNWZOPZSXKKETE-XIUSWLETSA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]O)CCC[C@H]6CCC[C@]%10CO3)))))))C[C@@][C@@H]C6)C))C)CCC=CC=O)OC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(CCC2CCC3CCC4C(CCCC45CO5)C3C2)CO1

Scaffold Graph/Node level:
OC1CC(CCC2CCC3CCC4C(CCCC45CO5)C3C2)CO1

Scaffold Graph level:
CC1CCC(CCC2CCC3CCC4C(CCCC45CC5)C3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.01

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Chemical structure download