Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10990
- Core Entity Id
- 15380
- Source Entity Count
- 1
- Preferred Name
- Anticancer fatty acid pmv70p691-75
- Name En
- Pubchem Id
- 12137791
- Smiles Canonical
- CCCCCCC=CCC=CCCCCCCCC(=O)O
- Molecular Formula
- C19H34O2
- Molecular Weight
- 294.4790
- Inchikey
- BFXHARLBAGKNRH-NQLNTKRDSA-N
- Inchi
- InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h7-8,10-11H,2-6,9,12-18H2,1H3,(H,20,21)/b8-7-,11-10-
- Isomeric Smiles
- CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2746
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Fatty acid PMV70P691-75
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anticancer fatty acid pmv70p691-75
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer fatty acid pmv70p691-75
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石刁柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI DIAO BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curinary Asparagus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9Z,12Z)-nonadeca-9,12-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9Z,12Z)-nonadeca-9,12-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3399476
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3399476
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石刁柏SHI DIAO BAICurinary Asparagus(9Z,12Z)-nonadeca-9,12-dienoic acidSCHEMBL3399476
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016321
Tcmid
139636411
Pub Chem
12137791
Tcmbank
TCMBANKIN007582
Itcmdb Generated
ITX-INGREDIENT-42455D74C893
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h7-8,10-11H,2-6,9,12-18H2,1H3,(H,20,21)/b8-7-,11-10-
Mol Wt
294.4789999999999
Mol Log P
6.274600000000007
In Ch Ikey
BFXHARLBAGKNRH-NQLNTKRDSA-N
Tcm Name
石刁柏
Tcm Name2
SHI DIAO BAI
Mol2 Path
/TCM_database/2007_3d_all/01396.mol2
Reference
5038
Num Hdonors
1
Tcm Name En
Curinary Asparagus
Drug Likeness
0.285
Num Hacceptors
1
Isomeric Smiles
CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O
Canonical Smiles
CCCCCCC=CCC=CCCCCCCCC(=O)O
Herb Alias Names
SCHEMBL3399476(9Z,12Z)-nonadeca-9,12-dienoic acid
Molecular Formula
C19H34O2
Num Rotatable Bonds
15