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
- 10331
- Core Entity Id
- 14643
- Source Entity Count
- 1
- Preferred Name
- Alpha-eleostearin
- Name En
- Pubchem Id
- 10191198
- Smiles Canonical
- CCCCC=CC=CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=CC=CCCCC)OC(=O)CCCCCCCC=CC=CC=CCCCC
- Molecular Formula
- C57H92O6
- Molecular Weight
- 873.3570
- Inchikey
- SBOBXVGDOAOGKL-HRESFDGDSA-N
- Inchi
- InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-19-,23-20-,24-21-,28-25-,29-26-,30-27-
- Isomeric Smiles
- CCCC/C=C/C=C\C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C=C/C=C/CCCC)COC(=O)CCCCCCC/C=C\C=C/C=C/CCCC
- Cas Id
- Ob Score
- Mol Logp
- 16.7531
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 44
- Drug Likeness
- 0.0260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-eleostearin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-eleostearin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-eleostearin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-eleostearin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
α-eleostearin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015504
Npass
NPC145911
Tcmid
309436748
Pub Chem
10191198
Tcmbank
TCMBANKIN047013
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-19-,23-20-,24-21-,28-25-,29-26-,30-27-
Mol Wt
873.3569999999994
Smiles
CCCCC=CC=CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=CC=CCCCC)OC(=O)CCCCCCCC=CC=CC=CCCCC
Mol Log P
16.75309999999996
In Ch Ikey
SBOBXVGDOAOGKL-HRESFDGDSA-N
Mol2 Path
/TCM_database/2003_3d_all/2691.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.026
Num Hacceptors
6
Isomeric Smiles
CCCC/C=C/C=C\C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C=C/C=C/CCCC)COC(=O)CCCCCCC/C=C\C=C/C=C/CCCC
Canonical Smiles
CCCCC=CC=CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=CC=CCCCC)OC(=O)CCCCCCCC=CC=CC=CCCCC
Molecular Formula
C57H92O6
Molecular Formula
C57H92O6
Num Rotatable Bonds
44