THEBAINE

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	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THEBAINE

Structure Search

SMILES

[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]15CCN(C)[C@]([H])(C4)C5=CC=C2OC

InChI

InChIKey=FQXXSQDCDRQNQE-VMDGZTHMSA-N

InChI=1S/C19H21NO3/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/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

HIDE SMILES / InChI

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

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 288		5.6 µM [EC50]

Patents

Patents

Substance Class	Chemical Created by `admin` on `Thu Jul 06 13:37:18 UTC 2023` Edited by `admin` on `Thu Jul 06 13:37:18 UTC 2023`
Record UNII	2P9MKG8GX7
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

THEBAINE

Common Name

English

CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY G [EP IMPURITY]

Common Name

English

CODEINE PHOSPHATE HEMIHYDRATE IMPURITY G [EP IMPURITY]

Common Name

English

OXYCODONE HYDROCHLORIDE IMPURITY F [EP IMPURITY]

Common Name

English

Thebaine [WHO-DD]

Common Name

English

CODEINE PHOSPHATE SESQUIHYDRATE IMPURITY G [EP IMPURITY]

Common Name

English

CODEINE MONOHYDRATE IMPURITY G [EP IMPURITY]

Common Name

English

THEBAINE [MI]

Common Name

English

(5.ALPHA.)-6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYLMORPHINAN

Systematic Name

English

HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY I [EP IMPURITY]

Common Name

English

IDS-NT-002

Code

English

THEBAIN

Common Name

English

PARAMORPHINE

Common Name

English

Classification Tree Code System Code

DEA NO.

9333

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

NCI_THESAURUS

C1657

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

Code System Code Type Description

PUBCHEM

5324289

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

ECHA (EC/EINECS)

204-084-1

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

MESH

D013797

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

CHEBI

59953

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

CAS

115-37-7

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

NCI_THESAURUS

C871

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

MERCK INDEX

M10697

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

Merck Index

CHEBI

9519

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

EVMPD

SUB181253

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

EPA CompTox

DTXSID7046099

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

WIKIPEDIA

THEBAINE

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

FDA UNII

2P9MKG8GX7

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

SMS_ID

100000166925

Created by admin on Thu Jul 06 13:37:19 UTC 2023 , Edited by admin on Thu Jul 06 13:37:19 UTC 2023

PRIMARY

Related Record Type Details


					V3ONN2T0PG

THEBAINE OXALATE MONOHYDRATE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:


					H18G9HGG5X

THEBAINE SALICYLATE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:


					C3532277BG

THEBAINE TARTRATE MONOHYDRATE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:


					S84GQ3GX9Z

THEBAINE TARTRATE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:


					6GXK2VK790

THEBAINE OXALATE HEXAHYDRATE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:


					8X5NCS8L60

THEBAINE HYDROCHLORIDE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:


					2OGQ81529L

DERIVATIVE -> PARENT

Comments:

3-O-acetyltetrahydro-7.ALPHA.-(1-hydroxy-1-methylbutyl)-6,14-endo-ethenooripavine (derivative of thebaine) - as per INCB.

Related Record Type Details


					GSL05Y1MN6

CODEINE PHOSPHATE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					NTZ53GG7XN

CODEINE HYDROCHLORIDE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					BKA0632GWS

CODEINE PHOSPHATE SESQUIHYDRATE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					C1ENJ2TE6C

OXYCODONE HYDROCHLORIDE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					NO70W886KK

HYDROCODONE BITARTRATE

PARENT -> IMPURITY

Comments:

For the calculation of contents, multiply the peak areas by 0.2

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:


					Q830PW7520

CODEINE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount: