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
- 10062
- Core Entity Id
- 14349
- Source Entity Count
- 1
- Preferred Name
- Aliphatic
- Name En
- Pubchem Id
- 90659440
- Smiles Canonical
- CCCCCCCC(C)(C)OCC1CO1.C(CNCCN)N
- Molecular Formula
- C17H39N3O2
- Molecular Weight
- 317.5180
- Inchikey
- SAPRUPBIYCJMFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H26O2.C4H13N3/c1-4-5-6-7-8-9-13(2,3)15-11-12-10-14-12;5-1-3-7-4-2-6/h12H,4-11H2,1-3H3;7H,1-6H2
- Isomeric Smiles
- CCCCCCCC(C)(C)OCC1CO1.C(CNCCN)N
- Cas Id
- Ob Score
- Mol Logp
- 2.0343
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aliphatic
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aliphatic
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aliphatic
Role
preferred
Source
TCMBank
Preferred
Yes
Name
68515-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
68515-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
68515-68-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015131
Tcmid
33708
Pub Chem
90659440
Tcmbank
TCMBANKIN026453
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H26O2.C4H13N3/c1-4-5-6-7-8-9-13(2,3)15-11-12-10-14-12;5-1-3-7-4-2-6/h12H,4-11H2,1-3H3;7H,1-6H2
Mol Wt
317.518
Smiles
CCCCCCCC(C)(C)OCC1CO1.C(CNCCN)N
Mol Log P
2.034300000000002
In Ch Ikey
SAPRUPBIYCJMFP-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.357
Num Hacceptors
5
Isomeric Smiles
CCCCCCCC(C)(C)OCC1CO1.C(CNCCN)N
Canonical Smiles
CCCCCCCC(C)(C)OCC1CO1.C(CNCCN)N
Herb Alias Names
68515-68-4
Molecular Formula
C17H39N3O2
Molecular Formula
C17H39N3O2
Num Rotatable Bonds
13