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
- 28193
- Core Entity Id
- 34522
- Source Entity Count
- 1
- Preferred Name
- Octacosan-4-olide
- Name En
- Pubchem Id
- 11048118
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
- Molecular Formula
- C28H54O2
- Molecular Weight
- 422.7380
- Inchikey
- JBDGMANPHCRIOU-MHZLTWQESA-N
- Inchi
- InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-26-28(29)30-27/h27H,2-26H2,1H3/t27-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 9.6842
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.1210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octacosan-4-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octacosan-4-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
octacosan-4-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037718
Tcmid
15926
Pub Chem
11048118
Tcmbank
TCMBANKIN045618
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-26-28(29)30-27/h27H,2-26H2,1H3/t27-/m0/s1
Mol Wt
422.7380000000003
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Mol Log P
9.684199999999999
In Ch Ikey
JBDGMANPHCRIOU-MHZLTWQESA-N
Mol2 Path
/TCM_database/2007_3d_all/15936.mol2
Reference
3433
Num Hdonors
0
Drug Likeness
0.121
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Molecular Weight
422.7 g/mol
Molecular Formula
C28H54O2
Molecular Formula
C28H54O2
Num Rotatable Bonds
23