ITCMDBv1
IngredientID 4242

(?)-3-carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline

C12H15NO4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4242
Core Entity Id
7902
Source Entity Count
1
Preferred Name
(?)-3-carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Name En
Pubchem Id
13406893
Smiles Canonical
CC1(C2=CC(=C(C=C2CC(N1)C(=O)O)O)O)C
Molecular Formula
C12H15NO4
Molecular Weight
237.2550
Inchikey
FFRYJJHJNRQBMO-QMMMGPOBSA-N
Inchi
InChI=1S/C12H15NO4/c1-12(2)7-5-10(15)9(14)4-6(7)3-8(13-12)11(16)17/h4-5,8,13-15H,3H2,1-2H3,(H,16,17)/t8-/m0/s1
Isomeric Smiles
CC1(C2=CC(=C(C=C2C[C@H](N1)C(=O)O)O)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-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-3-carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-3-carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-3-carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
796881-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
796881-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17601713
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17601713
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-3-Carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid796881-85-1SCHEMBL17601713

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008374
Npass
NPC125
Tcmid
3169
Pub Chem
13406893
Tcmbank
TCMBANKIN016270
Etcm Ingredient
(-)-3-Carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Itcmdb Generated
ITX-INGREDIENT-3E835227B311

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C12H15NO4/c1-12(2)7-5-10(15)9(14)4-6(7)3-8(13-12)11(16)17/h4-5,8,13-15H,3H2,1-2H3,(H,16,17)/t8-/m0/s1
Mol Wt
237.255
Smiles
CC1(C2=CC(=C(C=C2CC(N1)C(=O)O)O)O)C
Mol Log P
0.9317999999999997
In Ch Ikey
FFRYJJHJNRQBMO-QMMMGPOBSA-N
Num Hdonors
4
Drug Likeness
0.546
Num Hacceptors
4
Isomeric Smiles
CC1(C2=CC(=C(C=C2C[C@H](N1)C(=O)O)O)O)C
Canonical Smiles
CC1(C2=CC(=C(C=C2CC(N1)C(=O)O)O)O)C
Herb Alias Names
(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid796881-85-1(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acidSCHEMBL17601713
Molecular Weight
237.100
Molecular Formula
C12H15NO4
Molecular Formula
C12H15NO4
Molecular Formula
C12H15NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.676
Quantitative Estimate Of Drug Likeness（Qed）
0.546