IngredientID 9968

Akuammigine

C21H24N2O3

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9968
Core Entity Id: 14246
Source Entity Count: 1
Preferred Name: Akuammigine
Name En
Pubchem Id: 1268096
Smiles Canonical: CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Molecular Formula: C21H24N2O3
Molecular Weight: 352.4340
Inchikey: GRTOGORTSDXSFK-BMYCAMMWSA-N
Inchi: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Cas Id
Ob Score
Mol Logp: 3.1788
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.8010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Akuammigine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Akuammigine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Akuammigine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Akuammigine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

akuammigine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(7aS,8S,11aS,12aR)-8-Methyl-5,6,7a,8,11a,12,12a,13-octahydro-7H-9-oxa-6a,13-diaza-indeno[2,1-a]anthracene-11-carboxylic acid methyl ester

Role

alias

Source

SymMap_v2

Preferred

Name

1E21YYE0UM

Role

alias

Source

HERB_v2

Preferred

Name

1E21YYE0UM

Role

alias

Source

SymMap_v2

Preferred

Name

1E21YYE0UM

Role

alias

Source

itcmdb_public

Preferred

Name

4H-Indolo(2,3-a)pyrano(3,4-g)quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bR,14aS)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-Indolo(2,3-a)pyrano(3,4-g)quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bR,14aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-Indolo(2,3-a)pyrano(3,4-g)quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bR,14aS)-

Role

alias

Source

SymMap_v2

Preferred

Name

642-17-1

Role

alias

Source

itcmdb_public

Preferred

Name

642-17-1

Role

alias

Source

SymMap_v2

Preferred

Name

642-17-1

Role

alias

Source

HERB_v2

Preferred

Name

9078AF

Role

alias

Source

SymMap_v2

Preferred

Name

AC1LOQX5

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS032948886

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50030622

Role

alias

Source

SymMap_v2

Preferred

Name

BG01065957

Role

alias

Source

SymMap_v2

Preferred

Name

C21H24N2O3

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:141878

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:141878

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL122404

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL122404

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL122404

Role

alias

Source

SymMap_v2

Preferred

Name

D03DMN

Role

alias

Source

SymMap_v2

Preferred

Name

METHYL (1R,15S,16S,20S)-16-METHYL-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4,6,8,18-PENTAENE-19-CARBOXYLATE

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-039-052-713

Role

alias

Source

SymMap_v2

Preferred

Name

Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (3beta,19alpha,20alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (3beta,19alpha,20alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (3beta,19alpha,20alpha)-

Role

alias

Source

SymMap_v2

Preferred

Name

PDSP1_001665

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL563799

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-1E21YYE0UM

Role

alias

Source

HERB_v2

Preferred

Name

UNII-1E21YYE0UM

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-1E21YYE0UM

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC53174616

Role

alias

Source

SymMap_v2

Preferred

Name

akuammigine

Role

alias

Source

SymMap_v2

Preferred

Name

methyl (1R,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1R,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (3beta,19alpha,20alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (3beta,19alpha,20alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Rauniticine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

绵毛钩藤*

Role

TCM_name

Source

TCMBank

Preferred

Name

MIAN MAO GOU TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Woolly Gambirplant*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5299-09-2

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50480279

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL486933

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 72291

Role

alias

Source

HERB_v2

Preferred

Name

NSC72291

Role

alias

Source

itcmdb_public

Preferred

Name

Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19beta,20alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL17088320

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,15S,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(7aS,8S,11aS,12aR)-8-Methyl-5,6,7a,8,11a,12,12a,13-octahydro-7H-9-oxa-6a,13-diaza-indeno[2,1-a]anthracene-11-carboxylic acid methyl ester1E21YYE0UM4H-Indolo(2,3-a)pyrano(3,4-g)quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bR,14aS)-642-17-19078AFAC1LOQX5AKOS032948886BDBM50030622BG01065957C21H24N2O3CHEBI:141878CHEMBL122404D03DMNMETHYL (1R,15S,16S,20S)-16-METHYL-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4,6,8,18-PENTAENE-19-CARBOXYLATEMolPort-039-052-713Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (3beta,19alpha,20alpha)-PDSP1_001665SCHEMBL563799UNII-1E21YYE0UMZINC53174616methyl (1R,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylatemethyl (3beta,19alpha,20alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylateRauniticine绵毛钩藤*MIAN MAO GOU TENGWoolly Gambirplant*5299-09-2BDBM50480279CHEMBL486933NSC 72291NSC72291Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19beta,20alpha)-SCHEMBL17088320methyl (1S,15S,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015027HBIN041950

Npass

NPC254240NPC128265

Tcmid

2364518538

Sym Map

SMIT01841

Tcm Id

7068

Pub Chem

126809672338

Tcmbank

TCMBANKIN060390TCMBANKIN042593

Etcm Ingredient

Rauniticine

Itcmdb Generated

ITX-INGREDIENT-4A0AA6689868ITX-INGREDIENT-53D852F9F87A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1

Mol Wt

352.434

Smiles

CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45

Mol Log P

3.178800000000002

Version

v1,v2

In Ch Ikey

GRTOGORTSDXSFK-BMYCAMMWSA-N

Suppress

Tcm Name

绵毛钩藤*

Tcm Name2

MIAN MAO GOU TENG

Mol2 Path

/TCM_database/2007_3d_all/18553.mol2

Reference

1521, 5341

Num Hdonors

Tcm Name En

Woolly Gambirplant*

Drug Likeness

0.801

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

Canonical Smiles

CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45

Herb Alias Names

642-17-1UNII-1E21YYE0UM1E21YYE0UMCHEMBL1224044H-Indolo(2,3-a)pyrano(3,4-g)quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bR,14aS)-CHEBI:141878methyl (1R,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylateOxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (3beta,19alpha,20alpha)-methyl (3beta,19alpha,20alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate

Molecular Weight

352.180

Molecular Weight

352.4 g/mol

Molecular Formula

C21H24N2O3

Molecular Formula

C21H24N2O3

Molecular Formula

C21H24N2O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.981

Quantitative Estimate Of Drug Likeness（Qed）

0.801