IngredientID 21953

Ibogain

C20H26N2O

Relationship Network

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Trial: 1Herb: 3Ingredient: 1Meta-analysis: 6Target: 13Links: 23

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21953
Core Entity Id: 27585
Source Entity Count: 1
Preferred Name: Ibogain
Name En
Pubchem Id: 197060
Smiles Canonical: CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
Molecular Formula: C20H26N2O
Molecular Weight: 310.4410
Inchikey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Inchi: 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
Isomeric Smiles: CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
Cas Id
Ob Score: 50.5208
Mol Logp: 3.9366
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.9100
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Ibogain

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ibogaine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

10-methoxyibogamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

10-methoxyibogamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

10-methoxyibogamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ibogain

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ibogain

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ibogain

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ibogain

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ibogaine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ibogaine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ibogaine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ibogaine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ibogaine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

络石藤

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO SHI TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Star Jasmine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Ibogaine

Role

alias

Source

itcmdb_public

Preferred

Name

(5beta)-12-methoxyibogamine

Role

alias

Source

HERB_v2

Preferred

Name

(5beta)-12-methoxyibogamine

Role

alias

Source

itcmdb_public

Preferred

Name

10-Methoxyibogamine

Role

alias

Source

itcmdb_public

Preferred

Name

10-Methoxyibogamine

Role

alias

Source

HERB_v2

Preferred

Name

12-Methoxyibogamine

Role

alias

Source

itcmdb_public

Preferred

Name

12-Methoxyibogamine

Role

alias

Source

HERB_v2

Preferred

Name

12-Methoxyibogamine

Role

alias

Source

TCMBank

Preferred

Name

17378-46-0

Role

alias

Source

TCMBank

Preferred

Name

7-Ethyl-6,6beta,7,8,9,10,12,13-octahydro-2-methoxy-6,9-methano-5H-pyrido(1',2':1,2)azepino(5,4-b)indole

Role

alias

Source

TCMBank

Preferred

Name

83-74-9

Role

alias

Source

HERB_v2

Preferred

Name

83-74-9

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9C9B

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9C9B

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:471972

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:471972

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL222287

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL222287

Role

alias

Source

itcmdb_public

Preferred

Name

DEA No. 7260

Role

alias

Source

TCMBank

Preferred

Name

EINECS 201-498-4

Role

alias

Source

TCMBank

Preferred

Name

EINECS 201-498-4

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 201-498-4

Role

alias

Source

HERB_v2

Preferred

Name

Endabuse

Role

alias

Source

itcmdb_public

Preferred

Name

Endabuse

Role

alias

Source

HERB_v2

Preferred

Name

Endabuse

Role

alias

Source

TCMBank

Preferred

Name

IBOGAINE

Role

alias

Source

HERB_v2

Preferred

Name

Ibogain

Role

alias

Source

itcmdb_public

Preferred

Name

Ibogain

Role

alias

Source

HERB_v2

Preferred

Name

Ibogaine (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Ibogamine, 12-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Ibogamine, 12-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

NIH 10567

Role

alias

Source

TCMBank

Preferred

Name

NSC 249764

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 249764

Role

alias

Source

TCMBank

Preferred

Name

NSC-249764

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL21333266

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL21333266

Role

alias

Source

itcmdb_public

Preferred

Name

Tabernanthe iboga

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Ibogaine10-methoxyibogamine络石藤LUO SHI TENGChinese Star Jasmine(-)-Ibogaine(5beta)-12-methoxyibogamine12-Methoxyibogamine17378-46-07-Ethyl-6,6beta,7,8,9,10,12,13-octahydro-2-methoxy-6,9-methano-5H-pyrido(1',2':1,2)azepino(5,4-b)indole83-74-9AC1L9C9BCHEBI:471972CHEMBL222287DEA No. 7260EINECS 201-498-4EndabuseIbogaine (8CI)Ibogamine, 12-methoxy-NIH 10567NSC 249764NSC-249764SCHEMBL21333266Tabernanthe iboga

Cross References

Trusted external identifiers retained for this final record.

Cas

17378-46-0

Herb

HBIN000168HBIN029910HBIN029911

Npass

NPC329793

Tcmid

10936

Tcmsp

MOL000529

Sym Map

SMIT03103SMIT15933

Tcm Id

1583119668

Pub Chem

1970603175053632724421084435951489578867

Tcmbank

TCMBANKIN022025TCMBANKIN023639TCMBANKIN044669

Etcm Ingredient

Ibogaine

Itcmdb Generated

ITX-INGREDIENT-F5327020630E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

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/s1InChI=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-/m0/s1

Mol Wt

310.441

Smiles

CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC

Mol Log P

3.936600000000003

Version

v1,v2

In Ch Ikey

HSIBGVUMFOSJPD-CFDPKNGZSA-NHSIBGVUMFOSJPD-NXWOVTFFSA-N

Ob Score

50.5207745250.52077550.521

Suppress

Tcm Name

络石藤

Tcm Name2

LUO SHI TENG

Mol2 Path

/TCM_database/2007_3d_all/10937.mol2

Reference

660

Num Hdonors

Tcm Name En

Chinese Star Jasmine

Drug Likeness

0.91

Num Hacceptors

Isomeric Smiles

CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OCCC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC

Molecule Weight

310.48

Canonical Smiles

CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC

Herb Alias Names

IBOGAINE10-MethoxyibogamineCHEMBL22228783-74-9(-)-IbogaineIbogamine, 12-methoxy-AC1L9C9BNSC-249764SCHEMBL21333266CHEBI:471972

Molecular Weight

310.200

Molecular Weight

310.4 g/mol310.43

Molecule Formula

C20H26N2O

Molecular Formula

C20H26N2O

Molecular Formula

C20H26N2O

Molecular Formula

C20H26N2O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.926

Quantitative Estimate Of Drug Likeness（Qed）

0.910