IngredientID 39946
(1s)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline-6,7-diol
C17H19NO3
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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39946
- Core Entity Id
- 78144
- Source Entity Count
- 1
- Preferred Name
- (1s)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline-6,7-diol
- Name En
- Pubchem Id
- 11426154
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)O
- Molecular Formula
- C17H19NO3
- Molecular Weight
- 285.3430
- Inchikey
- IIOUIJTYVIHHEI-HNNXBMFYSA-N
- Inchi
- InChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3/t15-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)O
- Cas Id
- 66277-20-1
- Ob Score
- 67.1398
- Mol Logp
- 2.5751
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S)-1-(4-Hydroxybenzyl)-2-Methyl-3,4-Dihydro-1H-Isoquinoline-6,7-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S)-1-(4-Hydroxybenzyl)-2-Methyl-3,4-Dihydro-1H-Isoquinoline-6,7-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline-6,7-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline-6,7-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S)-1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S)-1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
Cross References
Trusted external identifiers retained for this final record.
Cas
66277-20-1
Herb
HBIN003179
Tcmsp
MOL006405
Sym Map
SMIT08030
Pub Chem
11426154
Tcmbank
TCMBANKIN018627
Etcm Ingredient
(1S)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
Itcmdb Generated
ITX-INGREDIENT-005BFAA762F8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3/t15-/m0/s1
Mol Wt
285.343
Cas Id
66277-20-1
Mol Log P
2.575100000000003
Version
v1,v2
In Ch Ikey
IIOUIJTYVIHHEI-HNNXBMFYSA-N
Ob Score
67.13979367.1397933267.14
Suppress
0
Num Hdonors
3
Drug Likeness
0.742
Num Hacceptors
4
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)O
Molecule Weight
285.37
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)O
Molecular Weight
285.140
Molecular Weight
285.34
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.742