Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39687
- Core Entity Id
- 75744
- Source Entity Count
- 1
- Preferred Name
- 1-o-(9z,12z-octadecadienoyl)-3-o-nonadecano-yl glycerol
- Name En
- Pubchem Id
- 10919289
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
- Molecular Formula
- C40H74O5
- Molecular Weight
- 635.0270
- Inchikey
- PHVWLLRQGNSGAW-MLWYYCKJSA-N
- Inchi
- InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
- Cas Id
- Ob Score
- Mol Logp
- 11.8988
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 35
- Drug Likeness
- 0.0430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-(9Z,12Z-Octadecadienoyl)-3-O-nonadecanoyl glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-O-(9Z,12Z-Octadecadienoyl)-3-O-nonadecanoyl glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-(9z,12z-octadecadienoyl)-3-o-nonadecano-yl glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-o-(9z,12z-octadecadienoyl)-3-o-nonadecano-yl glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
莨菪子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LANG DANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Henbane Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL452985
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452985
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-O-(9Z,12Z-Octadecadienoyl)-3-O-nonadecanoyl glycerol莨菪子LANG DANG ZIBlack Henbane SeedCHEMBL452985
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002841
Npass
NPC473829
Tcmid
15934
Pub Chem
10919289
Tcmbank
TCMBANKIN003299
Etcm Ingredient
1-O-(9Z,12Z-Octadecadienoyl)-3-O-nonadecanoyl glycerol
Itcmdb Generated
ITX-INGREDIENT-606626C96081ITX-INGREDIENT-6BD999737B74
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-
Mol Wt
635.0270000000002
Mol Log P
11.89879999999998
In Ch Ikey
PHVWLLRQGNSGAW-MLWYYCKJSA-N
Tcm Name
莨菪子
Tcm Name2
LANG DANG ZI
Mol2 Path
/TCM_database/2007_3d_all/15944.mol2
Reference
4607
Num Hdonors
1
Tcm Name En
Black Henbane Seed
Drug Likeness
0.043
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
Herb Alias Names
CHEMBL452985
Molecular Weight
634.550
Molecular Formula
C40H74O5
Molecular Formula
C40H74O5
Num Rotatable Bonds
35
Fda Maximum Daily Dose (Fdamdd)
0.583
Quantitative Estimate Of Drug Likeness（Qed）
0.043