Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 7Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35318
- Core Entity Id
- 42445
- Source Entity Count
- 1
- Preferred Name
- Tmhydrop
- Name En
- Pubchem Id
- 12785
- Smiles Canonical
- CC1=CC(=C(C(=C1O)C)C)O
- Molecular Formula
- C9H12O2
- Molecular Weight
- 152.1930
- Inchikey
- AUFZRCJENRSRLY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3
- Isomeric Smiles
- CC1=CC(=C(C(=C1O)C)C)O
- Cas Id
- 700-13-0
- Ob Score
- 54.4160
- Mol Logp
- 2.0231
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
TMHYDROP
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tmhydrop
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tmhydrop
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tmhydrop
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Benzenediol, 2,3,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Benzenediol, 2,3,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,5-Trimethylhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,5-Trimethylhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,5-Trimethylquinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,5-Trimethylquinol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,5-trimethylbenzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,5-trimethylbenzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6-Trimethylhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6-Trimethylhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
700-13-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
700-13-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudocumohydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudocumohydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
psi-Cumohydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
psi-Cumohydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Benzenediol,2,3,5-trimethyl-
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,4-Benzenediol, 2,3,5-trimethyl-2,3,5-Trimethylhydroquinone2,3,5-Trimethylquinol2,3,5-trimethylbenzene-1,4-diol2,3,6-Trimethylhydroquinone700-13-0PseudocumohydroquinoneTrimethylhydroquinonepsi-Cumohydroquinone1,4-Benzenediol,2,3,5-trimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
700-13-0
Herb
HBIN046494HBIN001368HBIN003924
Tcmid
40517
Tcmsp
MOL005608
Sym Map
SMIT07337
Tcm Id
8969
Pub Chem
12785
Tcmbank
TCMBANKIN059834
Etcm Ingredient
TMHYDROP
Itcmdb Generated
ITX-INGREDIENT-055E4FDECB3E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3
Mol Wt
152.193
Cas Id
700-13-0
Smiles
CC1=CC(=C(C(=C1O)C)C)O
Mol Log P
2.02306
Version
v1,v2
In Ch Ikey
AUFZRCJENRSRLY-UHFFFAOYSA-N
Ob Score
54.41654.41642419
Suppress
0
Num Hdonors
2
Drug Likeness
0.558
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=C(C(=C1O)C)C)O
Molecule Weight
152.21
Canonical Smiles
CC1=CC(=C(C(=C1O)C)C)O
Herb Alias Names
Trimethylhydroquinone700-13-02,3,5-trimethylbenzene-1,4-diol2,3,5-TrimethylhydroquinonePseudocumohydroquinone1,4-Benzenediol, 2,3,5-trimethyl-psi-Cumohydroquinone2,3,6-Trimethylhydroquinone2,3,5-Trimethylquinol.psi.-Cumohydroquinone
Molecular Weight
152.080
Molecular Weight
152.19 g/mol
Molecular Formula
C9H12O2
Molecular Formula
C9H12O2
Molecular Formula
C9H12O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.558