Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9577
- Core Entity Id
- 13813
- Source Entity Count
- 1
- Preferred Name
- Acoramone
- Name En
- Pubchem Id
- 3083746
- Smiles Canonical
- CC(=O)CC1=CC(=C(C=C1OC)OC)OC
- Molecular Formula
- C12H16O4
- Molecular Weight
- 224.2560
- Inchikey
- AQZHZTTUVYQMIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3
- Isomeric Smiles
- CC(=O)CC1=CC(=C(C=C1OC)OC)OC
- Cas Id
- 2020-90-8
- Ob Score
- 63.4337
- Mol Logp
- 1.8439
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acoramone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acoramone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acoramone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acoramone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acoramone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acoramone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2,4,5-Trimethoxyphenyl)-2-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4,5-Trimethoxyphenyl)-2-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)acetone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)propan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4,5-trimethoxyphenyl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-trimethoxyphenylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-trimethoxyphenylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propanone, 1-(2,4,5-trimethoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, 1-(2,4,5-trimethoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propanone, 1-(2,4,5-trimethoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2020-90-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2020-90-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2020-90-8
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL481233
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL481233
Role
alias
Source
itcmdb_public
Preferred
No
Name
DLB6EBD3DX
Role
alias
Source
HERB_v2
Preferred
No
Name
DLB6EBD3DX
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6554363
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6554363
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DLB6EBD3DX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DLB6EBD3DX
Role
alias
Source
itcmdb_public
Preferred
No
Name
acoramone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,4,5-Trimethoxyphenyl)-2-propanone1-(2,4,5-trimethoxyphenyl)acetone1-(2,4,5-trimethoxyphenyl)propan-2-one2,4,5-trimethoxyphenylacetone2-Propanone, 1-(2,4,5-trimethoxyphenyl)-2020-90-8CHEMBL481233DLB6EBD3DXSCHEMBL6554363UNII-DLB6EBD3DX
Cross References
Trusted external identifiers retained for this final record.
Cas
2020-90-8
Herb
HBIN014596
Npass
NPC150809
Tcmid
561
Tcmsp
MOL003544
Sym Map
SMIT05600
Pub Chem
3083746
Tcmbank
TCMBANKIN047693
Etcm Ingredient
Acoramone
Itcmdb Generated
ITX-INGREDIENT-BC09D73E1D49
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3
Mol Wt
224.2559999999999
Cas Id
2020-90-8
Smiles
CC(=O)CC1=CC(=C(C=C1OC)OC)OC
Mol Log P
1.8439
Version
v1,v2
In Ch Ikey
AQZHZTTUVYQMIN-UHFFFAOYSA-N
Ob Score
63.4336935863.43369463.434
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/00561.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.765
Num Hacceptors
4
Isomeric Smiles
CC(=O)CC1=CC(=C(C=C1OC)OC)OC
Molecule Weight
224.28
Canonical Smiles
CC(=O)CC1=CC(=C(C=C1OC)OC)OC
Herb Alias Names
1-(2,4,5-trimethoxyphenyl)propan-2-one2020-90-82,4,5-trimethoxyphenylacetone2-Propanone, 1-(2,4,5-trimethoxyphenyl)-DLB6EBD3DX1-(2,4,5-Trimethoxyphenyl)-2-propanoneCHEMBL481233UNII-DLB6EBD3DXSCHEMBL6554363
Molecular Weight
224.100
Molecular Weight
224.25
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.765