Summary

IMPPAT Phytochemical identifier: IMPHY008476

Phytochemical name: Jaeskeanidin

Synonymous chemical names:
jaeskeanidin

External chemical identifiers:
CID:14563780, ZINC:ZINC000238770638

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Chemical structure information

SMILES:
CC1=CC[C@@]2([C@@H]([C@H](C1)OC(=O)c1ccc3c(c1)OCO3)[C@](CC2)(O)C(C)C)C

InChI:
InChI=1S/C23H30O5/c1-14(2)23(25)10-9-22(4)8-7-15(3)11-19(20(22)23)28-21(24)16-5-6-17-18(12-16)27-13-26-17/h5-7,12,14,19-20,25H,8-11,13H2,1-4H3/t19-,20+,22-,23+/m0/s1

InChIKey:
BQGTYCZFWMVNFB-PABCKOPISA-N

DeepSMILES:
CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6)OCO5)))))))))))[C@]CC5))O)CC)C))))C

Functional groups:
CC=C(C)C, CO, c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC=CCC2CCCC21)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC(OC1CCCCC2CCCC21)C1CCC2OCOC2C1

Scaffold Graph level:
CC(CC1CCCCC2CCCC21)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Daucane sesquiterpenoids

NP-Likeness score: 2.119

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Chemical structure download