ITCMDBv1
IngredientID 5191

(3r)-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid

C12H12N2O2

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5191
Core Entity Id
8957
Source Entity Count
1
Preferred Name
(3r)-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid
Name En
Pubchem Id
675102
Smiles Canonical
C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O
Molecular Formula
C12H12N2O2
Molecular Weight
216.2400
Inchikey
FSNCEEGOMTYXKY-SNVBAGLBSA-N
Inchi
InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m1/s1
Isomeric Smiles
C1[C@@H](NCC2=C1C3=CC=CC=C3N2)C(=O)O
Cas Id
Ob Score
86.2560
Mol Logp
1.2668
Num H Donors
3
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.6720
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3R)-2,3,4,9-Tetrahydro-1H-$B-Carboline-3-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R)-2,3,4,9-Tetrahydro-1H-$B-Carboline-3-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R)-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r)-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r)-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrido[3,4-b]indole-3-carboxylicacid, 2,3,4,9-tetrahydro-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrido[3,4-b]indole-3-carboxylicacid, 2,3,4,9-tetrahydro-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
72002-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
72002-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-1,2,3,4-tetrahydronorharman-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-1,2,3,4-tetrahydronorharman-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-1,2,3,4-tetrahydronorharmane-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-1,2,3,4-tetrahydronorharmane-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD04117830
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD04117830
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7889282
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7889282
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-01941
Role
alias
Source
TCMBank
Preferred
No
Name
lycoperodine I
Role
alias
Source
HERB_v2
Preferred
No
Name
lycoperodine I
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid(3R)-2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylic acid(R)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID1H-Pyrido[3,4-b]indole-3-carboxylicacid, 2,3,4,9-tetrahydro-, (3R)-72002-54-1D-1,2,3,4-tetrahydronorharman-3-carboxylic acidD-1,2,3,4-tetrahydronorharmane-3-carboxylic acidMFCD04117830SCHEMBL7889282STOCK1N-01941lycoperodine I

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009491
Tcmsp
MOL007607
Sym Map
SMIT09010
Pub Chem
675102
Tcmbank
TCMBANKIN019783
Etcm Ingredient
(3R)-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-61D7764E9CFD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m1/s1
Mol Wt
216.24
Mol Log P
1.2668
Version
v1,v2
In Ch Ikey
FSNCEEGOMTYXKY-SNVBAGLBSA-N
Ob Score
86.25686.25613686.25613615
Suppress
0
Num Hdonors
3
Drug Likeness
0.672
Num Hacceptors
2
Isomeric Smiles
C1[C@@H](NCC2=C1C3=CC=CC=C3N2)C(=O)O
Molecule Weight
216.26
Canonical Smiles
C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O
Herb Alias Names
72002-54-1D-1,2,3,4-tetrahydronorharman-3-carboxylic acid(R)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid(3R)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACIDD-1,2,3,4-tetrahydronorharmane-3-carboxylic acid1H-Pyrido[3,4-b]indole-3-carboxylicacid, 2,3,4,9-tetrahydro-, (3R)-lycoperodine IMFCD04117830SCHEMBL7889282
Molecular Weight
216.090
Molecular Weight
216.26
Molecular Formula
C12H12N2O2
Molecular Formula
C12H12N2O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.706
Quantitative Estimate Of Drug Likeness（Qed）
0.672