Summary

IMPPAT Phytochemical identifier: IMPHY010079

Phytochemical name: Yenhusomine

Synonymous chemical names:
yenhusomine

Chemical structure information

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

InChI:
InChI=1S/C21H23NO6/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/h4-5,8-9,19-20,23-24H,6-7,10H2,1-3H3/t19-,20-,21+/m0/s1

InChIKey:
GBRMPBIZRSWCMZ-PCCBWWKXSA-N

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

Functional groups:
CN(C)C, CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.507

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Chemical structure download