Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34964
- Core Entity Id
- 42050
- Source Entity Count
- 1
- Preferred Name
- Tetrahydrobungeanool
- Name En
- Pubchem Id
- 5321844
- Smiles Canonical
- CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O
- Molecular Formula
- C18H33NO2
- Molecular Weight
- 295.4670
- Inchikey
- GJDPGFHVEKFXEZ-SQIWNDBBSA-N
- Inchi
- InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+
- Isomeric Smiles
- CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O
- Cas Id
- 200938-43-8
- Ob Score
- Mol Logp
- 4.1266
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrahydrobungeanool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydrobungeanool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydrobungeanool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrahydrobungeanool
Role
preferred
Source
ETCM_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
(2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2e,4e)-2'-hydroxy-N-isobutyl-2,4-tetradecadienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2e,4e)-2'-hydroxy-N-isobutyl-2,4-tetradecadienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
200938-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
200938-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50494419
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50494419
Role
alias
Source
itcmdb_public
Preferred
No
Name
C18H33NO2
Role
alias
Source
HERB_v2
Preferred
No
Name
C18H33NO2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452912
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452912
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1029258
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1029258
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4306591
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4306591
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
全缘叶花椒QUAN YUAN YE HUA JIAOIntegrifolious Pricklyash*(2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide(2e,4e)-2'-hydroxy-N-isobutyl-2,4-tetradecadienamide200938-43-8BDBM50494419C18H33NO2CHEMBL452912SCHEMBL1029258SCHEMBL4306591
Cross References
Trusted external identifiers retained for this final record.
Cas
200938-43-8
Herb
HBIN046057
Npass
NPC312826
Tcmid
21041
Tcm Id
545
Pub Chem
5321844
Tcmbank
TCMBANKIN048136
Etcm Ingredient
Tetrahydrobungeanool
Itcmdb Generated
ITX-INGREDIENT-D74FFD87EF67
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+
Mol Wt
295.467
Cas Id
200938-43-8
Mol Log P
4.126600000000004
In Ch Ikey
GJDPGFHVEKFXEZ-SQIWNDBBSA-N
Tcm Name
全缘叶花椒
Tcm Name2
QUAN YUAN YE HUA JIAO
Mol2 Path
/TCM_database/2007_3d_all/21057.mol2
Reference
2176
Num Hdonors
2
Tcm Name En
Integrifolious Pricklyash*
Drug Likeness
0.323
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O
Canonical Smiles
CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O
Herb Alias Names
CHEMBL452912SCHEMBL1029258SCHEMBL4306591C18H33NO2(2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamideBDBM50494419(2e,4e)-2'-hydroxy-N-isobutyl-2,4-tetradecadienamide200938-43-8
Molecular Weight
295.250
Molecular Weight
295.46
Molecular Formula
C18H33NO2
Molecular Formula
C18H33NO2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.420