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
- 21240
- Core Entity Id
- 26795
- Source Entity Count
- 1
- Preferred Name
- Heptacosan-4-olide
- Name En
- Pubchem Id
- 10982443
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
- Molecular Formula
- C27H52O2
- Molecular Weight
- 408.7110
- Inchikey
- RATVVPKFLMJAST-SANMLTNESA-N
- Inchi
- InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-25-27(28)29-26/h26H,2-25H2,1H3/t26-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 9.2941
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.1320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptacosan-4-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptacosan-4-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heptacosan-4-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029060
Npass
NPC138813
Tcmid
9370
Pub Chem
10982443
Tcmbank
TCMBANKIN042609
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-25-27(28)29-26/h26H,2-25H2,1H3/t26-/m0/s1
Mol Wt
408.7110000000002
Smiles
CCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Mol Log P
9.2941
In Ch Ikey
RATVVPKFLMJAST-SANMLTNESA-N
Mol2 Path
/TCM_database/2007_3d_all/09371.mol2
Reference
433
Num Hdonors
0
Drug Likeness
0.132
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Molecular Weight
408.7 g/mol
Molecular Formula
C27H52O2
Molecular Formula
C27H52O2
Num Rotatable Bonds
22