ISOTHEBAINE

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H21NO3
Molecular Weight	311.3749
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ISOTHEBAINE

Structure Search

SMILES

COC1=CC2=C3[C@H](CC4=C(C(OC)=CC=C4)C3=C1O)N(C)CC2

InChI

InChIKey=RQCOQZNIQLKGTN-ZDUSSCGKSA-N

InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C19H21NO3
Molecular Weight	311.3749
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Targets

Primary Target	Pharmacology	Condition	Potency
regulation of relaxation of smooth muscle 3 Target ID: GO:1901080 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9500122	Activator 1447

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:19:45 GMT 2025` Edited by `admin` on `Mon Mar 31 22:19:45 GMT 2025`
Record UNII	60CJ5Z6JA4
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ISOTHEBAINE

Common Name

English

NSC-290957

Preferred Name

English

(+)-ISOTHEBAINE

Common Name

English

ISOTHEBAINE [MI]

Common Name

English

4H-DIBENZO(DE,G)QUINOLIN-1-OL, 5,6,6A,7-TETRAHYDRO-2,11-DIMETHOXY-6-METHYL-, (6AS)-

Systematic Name

English

1-HYDROXY-2,11-DIMETHOXY-6A.ALPHA.-APORPHINE

Common Name

English

Code System Code Type Description

CHEBI

6066

Created by admin on Mon Mar 31 22:19:45 GMT 2025 , Edited by admin on Mon Mar 31 22:19:45 GMT 2025

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CAS

568-21-8

Created by admin on Mon Mar 31 22:19:45 GMT 2025 , Edited by admin on Mon Mar 31 22:19:45 GMT 2025

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NSC

290957

Created by admin on Mon Mar 31 22:19:45 GMT 2025 , Edited by admin on Mon Mar 31 22:19:45 GMT 2025

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MERCK INDEX

m6542

Created by admin on Mon Mar 31 22:19:45 GMT 2025 , Edited by admin on Mon Mar 31 22:19:45 GMT 2025

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Merck Index

FDA UNII

60CJ5Z6JA4

Created by admin on Mon Mar 31 22:19:45 GMT 2025 , Edited by admin on Mon Mar 31 22:19:45 GMT 2025

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PUBCHEM

11281

Created by admin on Mon Mar 31 22:19:45 GMT 2025 , Edited by admin on Mon Mar 31 22:19:45 GMT 2025

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EPA CompTox

DTXSID901024034

Created by admin on Mon Mar 31 22:19:45 GMT 2025 , Edited by admin on Mon Mar 31 22:19:45 GMT 2025

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