Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28544
- Core Entity Id
- 34912
- Source Entity Count
- 1
- Preferred Name
- Onitin
- Name En
- Pubchem Id
- 3085044
- Smiles Canonical
- CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- IWRJCMQFEMXOML-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3
- Isomeric Smiles
- CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
- Cas Id
- 53823-02-2
- Ob Score
- Mol Logp
- 2.3088
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Onitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Onitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
onitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,5,7-Tetramethyl-4-hydroxy-6-(2-hydroxyethyl)indanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,5,7-Tetramethyl-4-hydroxy-6-(2-hydroxyethyl)indanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-Dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-Dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
53823-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
53823-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL261243
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL261243
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80124596
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80124596
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20202105
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20202105
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16489156
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16489156
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,2,5,7-Tetramethyl-4-hydroxy-6-(2-hydroxyethyl)indanone2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one4-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-Dihydro-1H-inden-1-one4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one53823-02-2CHEMBL261243DTXCID80124596DTXSID20202105SCHEMBL16489156
Cross References
Trusted external identifiers retained for this final record.
Cas
53823-02-2
Herb
HBIN038146
Npass
NPC12818
Tcmid
16088
Tcm Id
2087
Pub Chem
3085044
Tcmbank
TCMBANKIN040750
Etcm Ingredient
Onitin
Itcmdb Generated
ITX-INGREDIENT-7E0C4F693836
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3
Mol Wt
248.3219999999999
Cas Id
53823-02-2
Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
Mol Log P
2.30884
In Ch Ikey
IWRJCMQFEMXOML-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16098.mol2
Reference
660, 1521,2932, 2930, 2933
Num Hdonors
2
Drug Likeness
0.844
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
Canonical Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
Herb Alias Names
53823-02-24-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-oneDTXSID202021054-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-Dihydro-1H-inden-1-one1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one2,2,5,7-Tetramethyl-4-hydroxy-6-(2-hydroxyethyl)indanoneCHEMBL261243SCHEMBL16489156DTXCID80124596
Molecular Weight
248.140
Molecular Weight
248.32
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.435
Quantitative Estimate Of Drug Likeness（Qed）
0.790