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
- 24186
- Core Entity Id
- 30068
- Source Entity Count
- 1
- Preferred Name
- Lanyuamide i
- Name En
- Pubchem Id
- 5318939
- Smiles Canonical
- CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C
- Molecular Formula
- C18H31NO2
- Molecular Weight
- 293.4510
- Inchikey
- AMCKSJIHLFXIIZ-DQBULIGTSA-N
- Inchi
- InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+
- Isomeric Smiles
- CCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1907
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lanyuamide I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lanyuamide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lanyuamide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lanyuamide i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E)-N-((2S)-Butan-2-yl)-8-oxotetradeca-2,4-dienimidate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-N-((2S)-Butan-2-yl)-8-oxotetradeca-2,4-dienimidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-N-(2-methylpropyl)-8-oxotetradeca-2,4-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-N-(2-methylpropyl)-8-oxotetradeca-2,4-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
249898-38-2
Role
alias
Source
HERB_v2
Preferred
No
Name
249898-38-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-oxo-tetradeca-2,4-dienoic acid (2-hydroxy-2-methyl-propyl)amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-oxo-tetradeca-2,4-dienoic acid (2-hydroxy-2-methyl-propyl)amide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL480491
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL480491
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26130745
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26130745
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E)-N-((2S)-Butan-2-yl)-8-oxotetradeca-2,4-dienimidate(2E,4E)-N-(2-methylpropyl)-8-oxotetradeca-2,4-dienamide249898-38-28-oxo-tetradeca-2,4-dienoic acid (2-hydroxy-2-methyl-propyl)amideCHEMBL480491SCHEMBL26130745
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032644
Npass
NPC187315
Tcmid
12493
Pub Chem
5318939
Tcmbank
TCMBANKIN048048
Etcm Ingredient
Lanyuamide I
Itcmdb Generated
ITX-INGREDIENT-1F88BC9A9D17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+
Mol Wt
293.451
Smiles
CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C
Mol Log P
4.190700000000003
In Ch Ikey
AMCKSJIHLFXIIZ-DQBULIGTSA-N
Mol2 Path
/TCM_database/2007_3d_all/12498.mol2
Reference
2176, 2360
Num Hdonors
1
Drug Likeness
0.333
Num Hacceptors
2
Isomeric Smiles
CCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)C
Canonical Smiles
CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C
Herb Alias Names
(2E,4E)-N-((2S)-Butan-2-yl)-8-oxotetradeca-2,4-dienimidate(2E,4E)-N-[(2S)-Butan-2-yl]-8-oxotetradeca-2,4-dienimidateCHEMBL480491SCHEMBL26130745(2E,4E)-N-(2-methylpropyl)-8-oxotetradeca-2,4-dienamide8-oxo-tetradeca-2,4-dienoic acid (2-hydroxy-2-methyl-propyl)amide249898-38-2
Molecular Weight
293.240
Molecular Weight
293.4 g/mol
Molecular Formula
C18H31NO2
Molecular Formula
C18H31NO2
Molecular Formula
C18H31NO2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.799
Quantitative Estimate Of Drug Likeness（Qed）
0.333