Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33874
- Core Entity Id
- 40850
- Source Entity Count
- 1
- Preferred Name
- Stearate
- Name En
- Pubchem Id
- 3033836
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC(=O)[O-]
- Molecular Formula
- C18H35O2-
- Molecular Weight
- 283.4760
- Inchikey
- QIQXTHQIDYTFRH-UHFFFAOYSA-M
- Inchi
- InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 4.9978
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stearate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Stearate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stearate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stearate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stearate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stearate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3uex
Role
alias
Source
HERB_v2
Preferred
No
Name
3uex
Role
alias
Source
itcmdb_public
Preferred
No
Name
646-29-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
646-29-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:25629
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:25629
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecanoic acid, ion(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecanoic acid, ion(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearates
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearates
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearic acid ion(1-)salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearic acid ion(1-)salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecanoate (n-C18:0)
Role
alias
Source
HERB_v2
Preferred
No
Name
octadecanoate (n-C18:0)
Role
alias
Source
itcmdb_public
Preferred
No
Name
stearic acid, ion(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
stearic acid, ion(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3uex646-29-7CHEBI:25629OctadecanoateOctadecanoic acid, ion(1-)StearatesStearic acid ion(1-)saltoctadecanoate (n-C18:0)stearic acid, ion(1-)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044729
Npass
NPC26253
Tcmid
32910
Sym Map
SMIT26908
Pub Chem
3033836
Tcmbank
TCMBANKIN035469
Etcm Ingredient
Stearate
Itcmdb Generated
ITX-INGREDIENT-0F7C5D862515ITX-INGREDIENT-B6AE2DD2C82E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1
Mol Wt
283.4759999999999
Smiles
CCCCCCCCCCCCCCCCCC(=O)[O-]
Mol Log P
4.997800000000004
Version
v2
In Ch Ikey
QIQXTHQIDYTFRH-UHFFFAOYSA-M
Suppress
0
Num Hdonors
0
Drug Likeness
0.374
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)[O-]
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)[O-]
Herb Alias Names
Octadecanoate646-29-7Octadecanoic acid, ion(1-)stearic acid, ion(1-)Stearates3uexStearic acid ion(1-)saltoctadecanoate (n-C18:0)CHEBI:25629
Molecular Weight
283.260
Molecular Weight
283.5 g/mol
Molecular Formula
C18H35O2-
Molecular Formula
C18H35O2-
Molecular Formula
C18H35O2-
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.336