Summary

IMPPAT Phytochemical identifier: IMPHY005014

Phytochemical name: 2-[[(2R,13bS)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid

Synonymous chemical names:
erysothiopine

External chemical identifiers:
CID:5317202

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Chemical structure information

SMILES:
CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OS(=O)(=O)CC(=O)O)c(cc1CC3)O

InChI:
InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14?,19-/m0/s1

InChIKey:
FESQVDOEHMLQJE-PKDNWHCCSA-N

DeepSMILES:
CO[C@H]C=CC=CCN[C@]5C9)cccOS=O)=O)CC=O)O)))))ccc6CC%10))))O

Functional groups:
CC(=O)O, CC=C(C)C=CC, CN(C)C, COC, cO, cOS(C)(=O)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCN3CCc4ccccc4C23CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCC3CCCCC321

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC3CCCCC312

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Erythrina alkaloids

ClassyFire Subclass: Erythrinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 2.278

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Chemical structure download