IngredientID 5316
(3s,4 e,6 e,12e)-1-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
C19H24O4
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5316
- Core Entity Id
- 9098
- Source Entity Count
- 1
- Preferred Name
- (3s,4 e,6 e,12e)-1-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
- Name En
- Pubchem Id
- 92469128
- Smiles Canonical
- CC(C)CC(=O)OC(CCO)C=CC=CC#CC#CC=CCO
- Molecular Formula
- C19H24O4
- Molecular Weight
- 316.3970
- Inchikey
- CFABDDKGSZNDNB-HBKRLFAZSA-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/b8-6+,11-9+,12-10+/t18-/m1/s1
- Isomeric Smiles
- CC(C)CC(=O)O[C@@H](CCO)/C=C/C=C/C#CC#C/C=C/CO
- Cas Id
- Ob Score
- Mol Logp
- 1.9944
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,4E,6E,12E)-1-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,4E,6E,12E)-1-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,4 e,6 e,12e)-1-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,4 e,6 e,12e)-1-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
Role
preferred
Source
itcmdb_public
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.
(3S,4E,6E,12E)-1-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol北苍术BEI CANG ZHUChinese Atractylodes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009634
Tcmid
1176011761
Pub Chem
92469128
Tcmbank
TCMBANKIN019823
Etcm Ingredient
(3S,4E,6E,12E)-1-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol
Itcmdb Generated
ITX-INGREDIENT-4DEFCE2FAE30ITX-INGREDIENT-753F8BDE11EA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
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/b8-6+,11-9+,12-10+/t18-/m1/s1
Mol Wt
316.397
Mol Log P
1.9944
In Ch Ikey
CFABDDKGSZNDNB-HBKRLFAZSA-N
Tcm Name
北苍术
Tcm Name2
BEI CANG ZHU
Mol2 Path
/TCM_database/2007_3d_all/11764.mol2
Reference
4540
Num Hdonors
2
Tcm Name En
Chinese Atractylodes
Drug Likeness
0.408
Num Hacceptors
4
Isomeric Smiles
CC(C)CC(=O)O[C@@H](CCO)/C=C/C=C/C#CC#C/C=C/CO
Canonical Smiles
CC(C)CC(=O)OC(CCO)C=CC=CC#CC#CC=CCO
Molecular Weight
316.170
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.639
Quantitative Estimate Of Drug Likeness（Qed）
0.408