IngredientID 50811
1-Methyl-1, 2, 3, 4-Tetrahydro-Β-Carboline-3-Carboxylic Acid
C13H14N2O2
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Herb: 1Ingredient: 1Target: 5Links: 9
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50811
- Core Entity Id
- 93822
- Source Entity Count
- 1
- Preferred Name
- 1-Methyl-1, 2, 3, 4-Tetrahydro-Β-Carboline-3-Carboxylic Acid
- Name En
- Pubchem Id
- 73530
- Smiles Canonical
- CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
- Molecular Formula
- C13H14N2O2
- Molecular Weight
- 230.2670
- Inchikey
- ZUPHXNBLQCSEIA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
- Isomeric Smiles
- CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
- Cas Id
- Ob Score
- Mol Logp
- 1.8278
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Methyl-1, 2, 3, 4-Tetrahydro-Β-Carboline-3-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-methyl-1, 2, 3, 4-tetrahydro-β-carboline-3-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,3,4-Tetrahydroharmane-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-tetrahydroharman-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5470-37-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Harmane 1,2,3,4 tetrahydro-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Harmane-1,2,3,4-tetrahydro-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydroharman-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid1-methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid1,2,3,4-Tetrahydroharmane-3-carboxylic acid1,2,3,4-tetrahydroharman-3-carboxylic acid1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-5470-37-1Harmane 1,2,3,4 tetrahydro-3-carboxylic acidHarmane-1,2,3,4-tetrahydro-3-carboxylic acidTetrahydroharman-3-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002718
Tcmid
40645
Sym Map
SMIT20237
Pub Chem
73530
Tcmbank
TCMBANKIN035918
Etcm Ingredient
1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-119D2737A422ITX-INGREDIENT-31AF90BEF5B9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
Mol Wt
230.267
Smiles
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
Mol Log P
1.8278
Version
v2
In Ch Ikey
ZUPHXNBLQCSEIA-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.7
Num Hacceptors
2
Isomeric Smiles
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
Canonical Smiles
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
Herb Alias Names
5470-37-1Tetrahydroharman-3-carboxylic acid1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid1,2,3,4-tetrahydroharman-3-carboxylic acidHarmane-1,2,3,4-tetrahydro-3-carboxylic acid1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid1,2,3,4-Tetrahydroharmane-3-carboxylic acidHarmane 1,2,3,4 tetrahydro-3-carboxylic acid
Molecular Weight
230.110
Molecular Formula
C13H14N2O2
Molecular Formula
C13H14N2O2
Molecular Formula
C13H14N2O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.700