Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 1Target: 5Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32528
- Core Entity Id
- 39346
- Source Entity Count
- 1
- Preferred Name
- Sanshool
- Name En
- Pubchem Id
- 160493
- Smiles Canonical
- CC=CC=CC=CCCC=CC(=O)NCC(C)C
- Molecular Formula
- C16H25NO
- Molecular Weight
- 247.3820
- Inchikey
- SBXYHCVXUCYYJT-UEOYEZOQSA-N
- Inchi
- InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+
- Isomeric Smiles
- C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)C
- Cas Id
- 504-97-2
- Ob Score
- 53.4097
- Mol Logp
- 3.7835
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sanshool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanshool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sanshool
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sanshool
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
γ-Sanshool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
全缘叶花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN YUAN YE HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Integrifolious Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,6Z,8E,10E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6Z,8E,10E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6Z,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6Z,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,Z,E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E,Z,E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,8,10-Dodecatetraenamide, N-(2-methylpropyl)-, (E,E,Z,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,8,10-Dodecatetraenamide, N-(2-methylpropyl)-, (E,E,Z,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
504-97-2
Role
alias
Source
HERB_v2
Preferred
No
Name
504-97-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Echinacein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Echinacein
Role
alias
Source
HERB_v2
Preferred
No
Name
Echinaceine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Echinaceine
Role
alias
Source
HERB_v2
Preferred
No
Name
YB7LBG97PX
Role
alias
Source
itcmdb_public
Preferred
No
Name
YB7LBG97PX
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Sanshool
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Sanshool
Role
alias
Source
HERB_v2
Preferred
No
Name
Beta-sanshool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-sanshool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E,8E,10E)-N-Isobutyldodeca-2,6,8,10-tetraenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
10076-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66166
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA08020167
Role
alias
Source
HERB_v2
Preferred
No
Name
PD120399
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134694
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4882724
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4882735
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
γ-Sanshool全缘叶花椒QUAN YUAN YE HUA JIAOIntegrifolious Pricklyash*(2E,6Z,8E,10E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide(2E,6Z,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide(E,E,Z,E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide2,6,8,10-Dodecatetraenamide, N-(2-methylpropyl)-, (E,E,Z,E)-504-97-2EchinaceinEchinaceineYB7LBG97PXalpha-SanshoolBeta-sanshool(2E,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide(2E,6E,8E,10E)-N-Isobutyldodeca-2,6,8,10-tetraenamide10076-00-3CHEBI:66166LMFA08020167PD120399Q27134694SCHEMBL4882724SCHEMBL4882735
Cross References
Trusted external identifiers retained for this final record.
Cas
504-97-2
Herb
HBIN043050HBIN015665HBIN018251
Npass
NPC236536NPC83926
Tcmid
19282
Tcmsp
MOL013274
Sym Map
SMIT00856
Tcm Id
688321514165866256
Pub Chem
16049364409356506170
Tcmbank
TCMBANKIN005802TCMBANKIN059432TCMBANKIN032389
Etcm Ingredient
sanshool
Itcmdb Generated
ITX-INGREDIENT-1A56A88BB621ITX-INGREDIENT-A4904080C7D8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+
Mol Wt
247.382
Cas Id
504-97-2
Smiles
CC=CC=CC=CCCC=CC(=O)NCC(C)C
Mol Log P
3.783500000000002
Version
v1,v2
In Ch Ikey
SBXYHCVXUCYYJT-UEOYEZOQSA-N
Ob Score
53.4096829653.41
Suppress
0
Tcm Name
全缘叶花椒
Tcm Name2
QUAN YUAN YE HUA JIAO
Mol2 Path
/TCM_database/2007_3d_all/19298.mol2
Reference
2176
Num Hdonors
1
Tcm Name En
Integrifolious Pricklyash*
Drug Likeness
0.395
Num Hacceptors
1
Isomeric Smiles
C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)C
Molecule Weight
247.42
Canonical Smiles
CC=CC=CC=CCCC=CC(=O)NCC(C)C
Herb Alias Names
alpha-Sanshool504-97-2(2E,6Z,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamideYB7LBG97PX(E,E,Z,E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide2,6,8,10-Dodecatetraenamide, N-(2-methylpropyl)-, (E,E,Z,E)-Echinacein(2E,6Z,8E,10E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamideEchinaceine
Molecular Weight
247.190
Molecular Weight
247.38
Molecule Formula
C16H25NO
Molecular Formula
C16H25NO
Molecular Formula
C16H25NO
Molecular Formula
C16H25NO
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.513