IBOGAINE

Investigational

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H26N2O
Molecular Weight	310.4332
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])[N@](C3)CCC4=C2NC5=C4C=C(OC)C=C5

InChI

InChIKey=HSIBGVUMFOSJPD-CFDPKNGZSA-N

InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C20H26N2O
Molecular Weight	310.4332
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Potency
Kappa opioid receptor 108 Target ID: CHEMBL237 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26807959	Binding Agent 1064	2.0 µM [Ki]
Mu opioid receptor 221 Target ID: CHEMBL233 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26807959 \|https://www.ncbi.nlm.nih.gov/pubmed/7475926	Agonist 2678	130.0 nM [Ki]
Glutamate [NMDA] receptor 125 Target ID: CHEMBL2094124 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26807959	Antagonist 2778	1.0 µM [Ki]
Sigma non-opioid intracellular receptor 1 26 Target ID: Q99720\|\|\|Q7Z653 Gene ID: 10280.0 Gene Symbol: SIGMAR1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/26807959	Binding Agent 1064	9.0 µM [Ki]
Transmembrane protein 97 11 Target ID: Q5BJF2 Gene ID: 27346.0 Gene Symbol: TMEM97 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/26807959	Binding Agent 1064	0.09 µM [Ki]
Dopamine transporter 180 Target ID: CHEMBL238 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26807959	Binding Agent 1064	2.0 µM [Ki]
Serotonin transporter 178 Target ID: CHEMBL228 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26807959	Binding Agent 1064	0.5 µM [Ki]
Neuronal acetylcholine receptor; alpha3/beta4 40 Target ID: CHEMBL1907594 Sources: https://www.ncbi.nlm.nih.gov/pubmed/20684041	Inhibitor 8297	0.95 µM [IC50]

PubMed

Title	Date	PubMed
Antimycobacterial activity of chemically defined natural substances from the Caribbean flora in Guadeloupe.	1998 Apr	9626931

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:49:09 GMT 2023` Edited by `admin` on `Fri Dec 15 16:49:09 GMT 2023`
Record UNII	3S814I130U
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

IBOGAINE

Common Name

English

IBOGAINE [VANDF]

Common Name

English

NSC-249764

Code

English

IBOGAINE [MI]

Common Name

English

IBOGAMINE, 12-METHOXY-

Common Name

English

12-METHOXYIBOGAMINE

Common Name

English

IBOGAINE [MART.]

Common Name

English

Ibogaine [WHO-DD]

Common Name

English

(-)-IBOGAINE

Common Name

English

Classification Tree Code System Code

DEA NO.

7260