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
- 29343
- Core Entity Id
- 35800
- Source Entity Count
- 1
- Preferred Name
- Pentacosan-4-olide
- Name En
- Pubchem Id
- 10861829
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
- Molecular Formula
- C25H48O2
- Molecular Weight
- 380.6570
- Inchikey
- FLVQHDPEFVLJND-DEOSSOPVSA-N
- Inchi
- InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23-25(26)27-24/h24H,2-23H2,1H3/t24-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 8.5139
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.1560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pentacosan-4-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pentacosan-4-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pentacosan-4-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039125
Npass
NPC104093
Tcmid
16811
Pub Chem
10861829
Tcmbank
TCMBANKIN044130
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23-25(26)27-24/h24H,2-23H2,1H3/t24-/m0/s1
Mol Wt
380.6570000000002
Smiles
CCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Mol Log P
8.513900000000005
In Ch Ikey
FLVQHDPEFVLJND-DEOSSOPVSA-N
Mol2 Path
/TCM_database/2007_3d_all/16824.mol2
Reference
3433
Num Hdonors
0
Drug Likeness
0.156
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Molecular Weight
380.6 g/mol
Molecular Formula
C25H48O2
Molecular Formula
C25H48O2
Num Rotatable Bonds
20