Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7435
- Core Entity Id
- 11445
- Source Entity Count
- 1
- Preferred Name
- 6-acetyl-2,2-dimethylchroman-4-one
- Name En
- Pubchem Id
- 10398468
- Smiles Canonical
- CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- CKWLEUNYCBGFGC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
- Isomeric Smiles
- CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6330
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-acetyl-2,2-dimethylchroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-acetyl-2,2-dimethylchroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-acetyl-2,2-dimethylchroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2-Dimethyl-6-acetyl chromanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-6-acetyl chromanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Acetyl-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Acetyl-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-acetyl-2,2-dimethyl-3H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-acetyl-2,2-dimethyl-3H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
68799-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
68799-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465000
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465000
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10390085
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10390085
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30439263
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30439263
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2698
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2698
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13481991
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13481991
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2-Dimethyl-6-acetyl chromanone6-Acetyl-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one6-acetyl-2,2-dimethyl-3H-chromen-4-one68799-41-7CHEMBL465000DTXCID10390085DTXSID30439263HY-N2698SCHEMBL13481991
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012159
Npass
NPC237868
Tcmid
383
Pub Chem
10398468
Tcmbank
TCMBANKIN041877
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
Mol Wt
218.2519999999999
Smiles
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
Mol Log P
2.633000000000001
In Ch Ikey
CKWLEUNYCBGFGC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00383.mol2
Reference
5427
Num Hdonors
0
Drug Likeness
0.68
Num Hacceptors
3
Isomeric Smiles
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
Canonical Smiles
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
Herb Alias Names
68799-41-76-acetyl-2,2-dimethyl-3H-chromen-4-oneDTXSID304392636-Acetyl-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one2,2-Dimethyl-6-acetyl chromanone2,2-DIMETHYL-6-ACETYL CHROMANONECHEMBL465000SCHEMBL13481991DTXCID10390085HY-N2698
Molecular Weight
218.25 g/mol
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
1