IngredientID 39888
(1r,3r)-1-methyl-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid
C13H14N2O2
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Herb: 1Ingredient: 1Target: 16Links: 17
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39888
- Core Entity Id
- 77409
- Source Entity Count
- 1
- Preferred Name
- (1r,3r)-1-methyl-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid
- Name En
- Pubchem Id
- 675101
- Smiles Canonical
- CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
- Molecular Formula
- C13H14N2O2
- Molecular Weight
- 230.2670
- Inchikey
- ZUPHXNBLQCSEIA-RDDDGLTNSA-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)/t7-,11-/m1/s1
- Isomeric Smiles
- C[C@@H]1C2=C(C[C@@H](N1)C(=O)O)C3=CC=CC=C3N2
- Cas Id
- 40678-46-4
- Ob Score
- 87.5689
- 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
(1R,3R)-1-Methyl-2,3,4,9-Tetrahydro-1H-$B-Carboline-3-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,3R)-1-Methyl-2,3,4,9-Tetrahydro-1H-$B-Carboline-3-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,3r)-1-methyl-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,3r)-1-methyl-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:GT0607
Role
alias
Source
HERB_v2
Preferred
No
Name
BIDD:GT0607
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18207946
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18207946
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylic acidBIDD:GT0607SCHEMBL18207946
Cross References
Trusted external identifiers retained for this final record.
Cas
40678-46-4
Herb
HBIN003095
Tcmsp
MOL007606
Sym Map
SMIT09009
Pub Chem
675101
Tcmbank
TCMBANKIN010003
Etcm Ingredient
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-D035ECF37515
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)/t7-,11-/m1/s1
Mol Wt
230.267
Cas Id
40678-46-4
Mol Log P
1.8278
Version
v1,v2
In Ch Ikey
ZUPHXNBLQCSEIA-RDDDGLTNSA-N
Ob Score
87.56892187.5689213187.569
Suppress
0
Num Hdonors
3
Drug Likeness
0.7
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1C2=C(C[C@@H](N1)C(=O)O)C3=CC=CC=C3N2
Molecule Weight
230.29
Canonical Smiles
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
Herb Alias Names
BIDD:GT0607SCHEMBL18207946
Molecular Weight
230.110
Molecular Weight
230.26
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