Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 472
- Core Entity Id
- 3718
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydro-7-hydroxy-3-methyl-1h-inden-1-one
- Name En
- Pubchem Id
- 590289
- Smiles Canonical
- CC1CC(=O)C2=C1C=CC=C2O
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.1880
- Inchikey
- BXSCKKLLJILRDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O2/c1-6-5-9(12)10-7(6)3-2-4-8(10)11/h2-4,6,11H,5H2,1H3
- Isomeric Smiles
- CC1CC(=O)C2=C1C=CC=C2O
- Cas Id
- 40513-50-6
- Ob Score
- 62.0040
- Mol Logp
- 2.0821
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydro-7-Hydroxy-3-Methyl-1H-Inden-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dihydro-7-Hydroxy-3-Methyl-1H-Inden-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-dihydro-7-hydroxy-3-methyl-1H-inden-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydro-7-hydroxy-3-methyl-1H-inden-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydro-7-hydroxy-3-methyl-1h-inden-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydro-7-hydroxy-3-methyl-1h-inden-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3-methyl-1-indanone #
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3-methyl-1-indanone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
BXSCKKLLJILRDS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BXSCKKLLJILRDS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-7-Hydroxy-3-methyl-1-indanone #BXSCKKLLJILRDS-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
40513-50-6
Herb
HBIN004010
Tcmsp
MOL011549
Sym Map
SMIT12430
Pub Chem
590289
Tcmbank
TCMBANKIN014334
Etcm Ingredient
2,3-dihydro-7-hydroxy-3-methyl-1H-inden-1-one
Itcmdb Generated
ITX-INGREDIENT-672D94E73FBD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H10O2/c1-6-5-9(12)10-7(6)3-2-4-8(10)11/h2-4,6,11H,5H2,1H3
Mol Wt
162.188
Cas Id
40513-50-6
Smiles
CC1CC(=O)C2=C1C=CC=C2O
Mol Log P
2.0821
Version
v1,v2
In Ch Ikey
BXSCKKLLJILRDS-UHFFFAOYSA-N
Ob Score
62.00462.0040417562.004042
Suppress
0
Num Hdonors
1
Drug Likeness
0.634
Num Hacceptors
2
Isomeric Smiles
CC1CC(=O)C2=C1C=CC=C2O
Molecule Weight
162.2
Canonical Smiles
CC1CC(=O)C2=C1C=CC=C2O
Herb Alias Names
1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-BXSCKKLLJILRDS-UHFFFAOYSA-N7-Hydroxy-3-methyl-1-indanone #
Molecular Weight
162.070
Molecular Weight
162.19
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.582
Quantitative Estimate Of Drug Likeness（Qed）
0.634