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: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16221
- Core Entity Id
- 21199
- Source Entity Count
- 1
- Preferred Name
- Datumetine
- Name En
- Pubchem Id
- 181868
- Smiles Canonical
- CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.3480
- Inchikey
- CMMJWJKGQZIJPB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19)
- Isomeric Smiles
- CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
- Cas Id
- 67078-20-0
- Ob Score
- 84.7360
- Mol Logp
- 2.7336
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Datumetine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Datumetine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Datumetine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Datumetine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Datumetine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Methoxy-3-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-3-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
67078-20-0
Role
alias
Source
HERB_v2
Preferred
No
Name
67078-20-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
958784-63-9
Role
alias
Source
HERB_v2
Preferred
No
Name
958784-63-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734546
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734546
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40986112
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40986112
Role
alias
Source
HERB_v2
Preferred
No
Name
datumetine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Methoxy-3-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)benzoic acid4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid67078-20-0958784-63-9AKOS040734546DTXSID40986112
Cross References
Trusted external identifiers retained for this final record.
Cas
67078-20-0
Herb
HBIN022725
Tcmid
4664
Tcmsp
MOL011491
Sym Map
SMIT12376
Tcm Id
22314
Pub Chem
181868
Tcmbank
TCMBANKIN002295
Etcm Ingredient
Datumetine
Itcmdb Generated
ITX-INGREDIENT-EA5B2BD3E9C1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19)
Mol Wt
275.348
Cas Id
67078-20-0
Smiles
CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
Mol Log P
2.7336
Version
v1,v2
In Ch Ikey
CMMJWJKGQZIJPB-UHFFFAOYSA-N
Ob Score
84.73684.73639884.73639821
Suppress
0
Num Hdonors
1
Drug Likeness
0.921
Num Hacceptors
3
Isomeric Smiles
CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
Molecule Weight
275.38
Canonical Smiles
CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
Herb Alias Names
67078-20-04-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid4-Methoxy-3-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)benzoic acid4-methoxy-3-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}benzoic acidDTXSID40986112AKOS040734546958784-63-9
Molecular Weight
275.150
Molecular Weight
275.34
Molecular Formula
C16H21NO3
Molecular Formula
C16H21NO3
Molecular Formula
C16H21NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.794