Summary

IMPPAT Phytochemical identifier: IMPHY001907

Phytochemical name: Yenhusomidine

Synonymous chemical names:
yenhusomidine

External chemical identifiers:
CID:11731733, ZINC:ZINC000014684981

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@]12C(=O)c2c([C@@H]1O)c1OCOc1cc2)C

InChI:
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,20,24H,6-7,10H2,1-3H3/t20-,21+/m0/s1

InChIKey:
CSJAPFGQQAVKGU-LEWJYISDSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@@]6C=O)cc[C@@H]5O))cOCOc5cc9)))))))))))C

Functional groups:
CN(C)C, CO, c1cOCO1, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2CC12NCCc1ccccc12)OCO3

Scaffold Graph/Node level:
OC1C2CCC3OCOC3C2CC12NCCC1CCCCC12

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC12CCCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indanones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP-Likeness score: 1.489

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Chemical structure download