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: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13165
- Core Entity Id
- 17802
- Source Entity Count
- 1
- Preferred Name
- Bungeanool
- Name En
- Pubchem Id
- 14135318
- Smiles Canonical
- CCC=CCC=CCCC=CC=CC(=O)NCC(C)(C)O
- Molecular Formula
- C18H29NO2
- Molecular Weight
- 291.4350
- Inchikey
- HSFPMLIZJAVYHM-OQNBVUPXSA-N
- Inchi
- InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h5-6,8-9,12-15,21H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5+,9-8+,13-12+,15-14+
- Isomeric Smiles
- CC/C=C/C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O
- Cas Id
- 127460-60-0
- Ob Score
- Mol Logp
- 3.6786
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bungeanool
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bungeanool
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bungeanool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bungeanool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bungeanool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bunge Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E,8Z,11E)-2'-Hydroxy-N-isobutyl-2,4,8,11-tetradecatetra-enamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E,4E,8Z,11Z)-2'-Hydroxy-N-isobutyl-2,4,8,11-tetradecatetra-enamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2e,4 e,8z,11e)-2'-hydroxy-n-isobutyl-2,4,8,11-tetradecatetraenamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e,4 e,8z,11z)-2'-hydroxy-n-isobutyl-2,4,8,11-tetradecatetraenamide
Role
preferred
Source
HERB_v2
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
BDBM50494418
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469922
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505802
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1028829
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1030111
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
花椒HUA JIAOBunge Pricklyash(2E,4E,8Z,11E)-2'-Hydroxy-N-isobutyl-2,4,8,11-tetradecatetra-enamide(2E,4E,8Z,11Z)-2'-Hydroxy-N-isobutyl-2,4,8,11-tetradecatetra-enamide(2e,4 e,8z,11e)-2'-hydroxy-n-isobutyl-2,4,8,11-tetradecatetraenamide(2e,4 e,8z,11z)-2'-hydroxy-n-isobutyl-2,4,8,11-tetradecatetraenamide全缘叶花椒QUAN YUAN YE HUA JIAOIntegrifolious Pricklyash*BDBM50494418CHEMBL469922CHEMBL505802SCHEMBL1028829SCHEMBL1030111
Cross References
Trusted external identifiers retained for this final record.
Cas
127460-60-0
Herb
HBIN019022HBIN005558HBIN005559HBIN030509
Npass
NPC246592NPC246519NPC44193
Tcmid
27451023510236
Sym Map
SMIT14521
Tcm Id
35156066
Pub Chem
141353181413531914135320
Tcmbank
TCMBANKIN019495TCMBANKIN008769TCMBANKIN017464TCMBANKIN060709
Etcm Ingredient
Bungeanool(2E,4E,8Z,11E)-2'-Hydroxy-N-isobutyl-2,4,8,11-tetradecatetra-enamide(2E,4E,8Z,11Z)-2'-Hydroxy-N-isobutyl-2,4,8,11-tetradecatetra-enamide
Itcmdb Generated
ITX-INGREDIENT-787491ED2F37ITX-INGREDIENT-7C80DA1353B0ITX-INGREDIENT-86C208171C41ITX-INGREDIENT-B73B8F94BB47ITX-INGREDIENT-B93AF23D88A3ITX-INGREDIENT-D156424F0CDF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h5-6,8-9,12-15,21H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5+,9-8+,13-12+,15-14+
Mol Wt
291.4350000000001
Cas Id
127460-60-0
Smiles
CCC=CCC=CCCC=CC=CC(=O)NCC(C)(C)O
Mol Log P
3.678600000000003
Version
v1,v2
In Ch Ikey
HSFPMLIZJAVYHM-OQNBVUPXSA-N
Suppress
0
Tcm Name
花椒
Tcm Name2
HUA JIAO
Mol2 Path
/TCM_database/2007_3d_all/02745.mol2
Reference
1521
Num Hdonors
2
Tcm Name En
Bunge Pricklyash
Drug Likeness
0.279
Num Hacceptors
2
Isomeric Smiles
CC/C=C/C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O
Canonical Smiles
CCC=CCC=CCCC=CC=CC(=O)NCC(C)(C)O
Molecular Weight
291.220
Molecular Weight
291.43 g/mol
Molecule Formula
C18H29NO2
Molecular Formula
C18H29NO2
Molecular Formula
C18H29NO2
Molecular Formula
C18H29NO2
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.873
Quantitative Estimate Of Drug Likeness（Qed）
0.476