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
- 27820
- Core Entity Id
- 34106
- Source Entity Count
- 1
- Preferred Name
- Nonacosan-4-olide
- Name En
- Pubchem Id
- 11102176
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
- Molecular Formula
- C29H56O2
- Molecular Weight
- 436.7650
- Inchikey
- BYWVQXXACNFXHT-NDEPHWFRSA-N
- Inchi
- InChI=1S/C29H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27-29(30)31-28/h28H,2-27H2,1H3/t28-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 10.0743
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.1110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nonacosan-4-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonacosan-4-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nonacosan-4-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037219
Npass
NPC240949
Tcmid
15657
Pub Chem
11102176
Tcmbank
TCMBANKIN039136
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27-29(30)31-28/h28H,2-27H2,1H3/t28-/m0/s1
Mol Wt
436.7650000000003
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Mol Log P
10.0743
In Ch Ikey
BYWVQXXACNFXHT-NDEPHWFRSA-N
Mol2 Path
/TCM_database/2007_3d_all/15666.mol2
Reference
3433
Num Hdonors
0
Drug Likeness
0.111
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
Molecular Weight
436.8 g/mol
Molecular Formula
C29H56O2
Molecular Formula
C29H56O2
Num Rotatable Bonds
24