Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14834
- Core Entity Id
- 19654
- Source Entity Count
- 1
- Preferred Name
- Clavatol
- Name En
- Pubchem Id
- 3083634
- Smiles Canonical
- CC1=CC(=C(C(=C1O)C)O)C(=O)C
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- AMZNYVFIWCPUAY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3
- Isomeric Smiles
- CC1=CC(=C(C(=C1O)C)O)C(=O)C
- Cas Id
- Ob Score
- 13.9714
- Mol Logp
- 1.9172
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clavatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clavatol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clavatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clavatol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
clavatol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4'-dihydroxy-3',5'-dimethylacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4'-dihydroxy-3',5'-dimethylacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
33044-79-0
Role
alias
Source
TCMBank
Preferred
No
Name
577-45-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
577-45-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylphenone, 2',4'-dihydroxy-3',5'-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylphenone, 2',4'-dihydroxy-3',5'-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Clavatol
Role
alias
Source
TCMBank
Preferred
No
Name
Clavatol (phenone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clavatol (phenone)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lyclavatol
Role
alias
Source
TCMBank
Preferred
No
Name
NY65Z5RZ3T
Role
alias
Source
itcmdb_public
Preferred
No
Name
NY65Z5RZ3T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NY65Z5RZ3T
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NY65Z5RZ3T
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanone2',4'-dihydroxy-3',5'-dimethylacetophenone33044-79-0577-45-7Acetylphenone, 2',4'-dihydroxy-3',5'-dimethyl-Clavatol (phenone)Ethanone, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-LyclavatolNY65Z5RZ3TUNII-NY65Z5RZ3T
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021061
Npass
NPC29084
Tcmid
3810
Tcmsp
MOL005413
Sym Map
SMIT01344SMIT07174
Tcm Id
5584
Pub Chem
3083634
Tcmbank
TCMBANKIN015475
Etcm Ingredient
Clavatol
Itcmdb Generated
ITX-INGREDIENT-A74B4538E7FB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3
Mol Wt
180.203
Smiles
CC1=CC(=C(C(=C1O)C)O)C(=O)C
Mol Log P
1.91724
Version
v1,v2
In Ch Ikey
AMZNYVFIWCPUAY-UHFFFAOYSA-N
Ob Score
13.97140236
Suppress
1
Num Hdonors
2
Drug Likeness
0.649
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=C(C(=C1O)C)O)C(=O)C
Molecule Weight
450.78
Canonical Smiles
CC1=CC(=C(C(=C1O)C)O)C(=O)C
Herb Alias Names
Clavatol (phenone)577-45-71-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanoneNY65Z5RZ3TEthanone, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-UNII-NY65Z5RZ3TAcetylphenone, 2',4'-dihydroxy-3',5'-dimethyl-2',4'-dihydroxy-3',5'-dimethylacetophenone1-(2,4-Dihydroxy-3,5-dimethyl-phenyl)-ethanone
Molecular Weight
180.080
Molecular Weight
180.2 g/mol
Molecule Formula
C28H50O4
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
1
Link Ingredient Id
1344.0
Fda Maximum Daily Dose (Fdamdd)
0.628
Quantitative Estimate Of Drug Likeness（Qed）
0.649