IngredientID 4243
(?)-3-carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline
C12H15NO4
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: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4243
- Core Entity Id
- 7903
- Source Entity Count
- 1
- Preferred Name
- (?)-3-carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline
- Name En
- Pubchem Id
- 12146809
- Smiles Canonical
- CC1(C2=C(CC(N1)C(=O)O)C=CC(=C2O)O)C
- Molecular Formula
- C12H15NO4
- Molecular Weight
- 237.2550
- Inchikey
- YSTJZXIGARTMCG-ZETCQYMHSA-N
- Inchi
- InChI=1S/C12H15NO4/c1-12(2)9-6(3-4-8(14)10(9)15)5-7(13-12)11(16)17/h3-4,7,13-15H,5H2,1-2H3,(H,16,17)/t7-/m0/s1
- Isomeric Smiles
- CC1(C2=C(C[C@H](N1)C(=O)O)C=CC(=C2O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9318
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-3-Carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroiso-quinoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-3-carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-3-carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-3-carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-3-Carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroiso-quinoline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008375
Npass
NPC75769
Tcmid
3170
Pub Chem
12146809
Tcmbank
TCMBANKIN017234
Etcm Ingredient
(-)-3-Carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroiso-quinoline
Itcmdb Generated
ITX-INGREDIENT-C9C18BD25AD8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H15NO4/c1-12(2)9-6(3-4-8(14)10(9)15)5-7(13-12)11(16)17/h3-4,7,13-15H,5H2,1-2H3,(H,16,17)/t7-/m0/s1
Mol Wt
237.255
Smiles
CC1(C2=C(CC(N1)C(=O)O)C=CC(=C2O)O)C
Mol Log P
0.9317999999999995
In Ch Ikey
YSTJZXIGARTMCG-ZETCQYMHSA-N
Num Hdonors
4
Drug Likeness
0.546
Num Hacceptors
4
Isomeric Smiles
CC1(C2=C(C[C@H](N1)C(=O)O)C=CC(=C2O)O)C
Canonical Smiles
CC1(C2=C(CC(N1)C(=O)O)C=CC(=C2O)O)C
Molecular Weight
237.100
Molecular Formula
C12H15NO4
Molecular Formula
C12H15NO4
Molecular Formula
C12H15NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.100
Quantitative Estimate Of Drug Likeness（Qed）
0.546