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
- 7168
- Core Entity Id
- 11148
- Source Entity Count
- 1
- Preferred Name
- 5-o-ethylembelin
- Name En
- Pubchem Id
- 10358776
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
- Molecular Formula
- C19H30O4
- Molecular Weight
- 322.4450
- Inchikey
- BKAZNQWWINLHDW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7916
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Ethylembelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-o-ethylembelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-o-ethylembelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-o-ethylembelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-O-ethyl embelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-ethyl embelin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65843
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65843
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463108
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463108
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134336
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134336
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-O-ethyl embelin5-ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinone5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dioneCHEBI:65843CHEMBL463108Q27134336
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011854
Npass
NPC94488
Tcmid
7435
Pub Chem
10358776
Tcmbank
TCMBANKIN044804
Etcm Ingredient
5-O-Ethylembelin
Itcmdb Generated
ITX-INGREDIENT-81EDFE92F21C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3
Mol Wt
322.4450000000001
Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
Mol Log P
4.791600000000003
In Ch Ikey
BKAZNQWWINLHDW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/07436.mol2
Reference
4746
Num Hdonors
1
Drug Likeness
0.414
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
Canonical Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
Herb Alias Names
5-O-ethyl embelinCHEBI:658435-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione5-ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinoneCHEMBL463108Q27134336
Molecular Weight
322.210
Molecular Weight
322.4 g/mol
Molecular Formula
C19H30O4
Molecular Formula
C19H30O4
Molecular Formula
C19H30O4
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.231