THEBAINE SALICYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H21NO3.C7H6O3
Molecular Weight	449.4957
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)C1=CC=CC=C1O.[H][C@@]23OC4=C5C(C[C@@]6([H])N(C)CC[C@@]25C6=CC=C3OC)=CC=C4OC

InChI

InChIKey=DLNJCKBUSUBWCT-JFYDKBSOSA-N

InChI=1S/C19H21NO3.C7H6O3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20;8-6-4-2-1-3-5(6)7(9)10/h4-7,13,18H,8-10H2,1-3H3;1-4,8H,(H,9,10)/t13-,18+,19+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C7H6O3
Molecular Weight	138.1207
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C19H21NO3
Molecular Weight	311.3749
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Mu opioid receptor 221 Target ID: CHEMBL233 Sources: https://www.ncbi.nlm.nih.gov/pubmed/17616524 \| https://www.ncbi.nlm.nih.gov/pubmed/9988096	Partial Agonist 290		5.6 µM [EC50]

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:41:24 UTC 2023` Edited by `admin` on `Sat Dec 16 10:41:24 UTC 2023`
Record UNII	H18G9HGG5X
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEBAINE SALICYLATE

Common Name

English

SALICYLIC ACID, COMPD. WITH THEBAINE (1:1)

Common Name

English

BENZOIC ACID, 2-HYDROXY-, COMPD. WITH (5.ALPHA.)-6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYLMORPHINAN (1:1)

Systematic Name

English

MORPHINAN, 6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYL-, (5.ALPHA.)-, 2-HYDROXYBENZOATE

Common Name

English

ANHYDROUS THEBAINE SALICYLATE

Common Name

English

Code System Code Type Description

FDA UNII

H18G9HGG5X

Created by admin on Sat Dec 16 10:41:24 UTC 2023 , Edited by admin on Sat Dec 16 10:41:24 UTC 2023

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EPA CompTox

DTXSID10360480

Created by admin on Sat Dec 16 10:41:24 UTC 2023 , Edited by admin on Sat Dec 16 10:41:24 UTC 2023

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PUBCHEM

121596661

Created by admin on Sat Dec 16 10:41:24 UTC 2023 , Edited by admin on Sat Dec 16 10:41:24 UTC 2023

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CAS

5967-76-0

Created by admin on Sat Dec 16 10:41:24 UTC 2023 , Edited by admin on Sat Dec 16 10:41:24 UTC 2023

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Related Record Type Details


					2P9MKG8GX7

THEBAINE

PARENT -> SALT/SOLVATE