IngredientID 44074
(4E,6E,12E)-3-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol
C19H24O4
Relationship Network
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44074
- Core Entity Id
- 87085
- Source Entity Count
- 1
- Preferred Name
- (4E,6E,12E)-3-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol
- Name En
- Pubchem Id
- 90912518
- Smiles Canonical
- CC(C)CC(=O)OC(C=CC=CC#CC#CC=CCO)CCO
- Molecular Formula
- C19H24O4
- Molecular Weight
- 316.1700
- Inchikey
- CFABDDKGSZNDNB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H24O4/c1-17(2)16-19(22)23-18(13-15-21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,17-18,20-21H,13-16H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.8000
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 66.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4E,6E,12E)-3-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4E,6E,12E)-3-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北苍术BEI CANG ZHUChinese Atractylodes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010338
Tcmbank
TCMBANKIN013746TCMBANKIN059231
Etcm Ingredient
(4E,6E,12E)-3-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol
Itcmdb Generated
ITX-INGREDIENT-210A26F7EB86ITX-INGREDIENT-2170130D4A9B
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC(C)CC(=O)OC(CCO)C=CC=CC#CC#CC=CCO
Tcm Name
北苍术
Tcm Name2
BEI CANG ZHU
Mol2 Path
/TCM_database/2007_3d_all/11763.mol2
Reference
4540
Tcm Name En
Chinese Atractylodes
Molecular Weight
316.170
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Fda Maximum Daily Dose (Fdamdd)
0.540
Quantitative Estimate Of Drug Likeness（Qed）
0.408