Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17091
- Core Entity Id
- 22166
- Source Entity Count
- 1
- Preferred Name
- Dihydrobungeanool
- Name En
- Pubchem Id
- 101936592
- Smiles Canonical
- CCCCCC=CCCC=CC=CC(=O)NCC(C)(C)O
- Molecular Formula
- C18H31NO2
- Molecular Weight
- 293.4510
- Inchikey
- OMYRBCZBTQDJHF-RFYAXJIXSA-N
- Inchi
- InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+
- Isomeric Smiles
- CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9026
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrobungeanool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrobungeanool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrobungeanool
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dihydrobungeanool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8-trienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8-trienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2e,4e,8z)-2'-hydroxy-N-isobutyl-2,4,8-tetradecatrienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2e,4e,8z)-2'-hydroxy-N-isobutyl-2,4,8-tetradecatrienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229102
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229102
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1031561
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1031561
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8-trienamide(2e,4e,8z)-2'-hydroxy-N-isobutyl-2,4,8-tetradecatrienamideCHEBI:229102SCHEMBL1031561
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023824
Npass
NPC10405
Tcm Id
4908
Pub Chem
1019365925316694
Tcmbank
TCMBANKIN038489
Etcm Ingredient
Dihydrobungeanool
Itcmdb Generated
ITX-INGREDIENT-BD4D56B41856
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+
Mol Wt
293.451
Smiles
CCCCCC=CCCC=CC=CC(=O)NCC(C)(C)O
Mol Log P
3.902600000000003
In Ch Ikey
OMYRBCZBTQDJHF-RFYAXJIXSA-N
Mol2 Path
/TCM_database/2007_3d_all/05549.mol2
Reference
2176
Num Hdonors
2
Drug Likeness
0.263
Num Hacceptors
2
Isomeric Smiles
CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
Canonical Smiles
CCCCCC=CCCC=CC=CC(=O)NCC(C)(C)O
Herb Alias Names
SCHEMBL1031561CHEBI:229102(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8-trienamide(2e,4e,8z)-2'-hydroxy-N-isobutyl-2,4,8-tetradecatrienamide
Molecular Weight
293.240
Molecular Weight
293.4 g/mol
Molecular Formula
C18H31NO2
Molecular Formula
C18H31NO2
Molecular Formula
C18H31NO2
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.345