Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27553
- Core Entity Id
- 33810
- Source Entity Count
- 1
- Preferred Name
- N-hexacosanyl isovalerate
- Name En
- Pubchem Id
- 5318034
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C
- Molecular Formula
- C31H62O2
- Molecular Weight
- 466.8350
- Inchikey
- MFXZZHIZDYBJQM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-31(32)29-30(2)3/h30H,4-29H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.9580
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.0890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Hexacosanyl Isovalerate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-hexacosanyl isovalerate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-hexacosanyl isovalerate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-Hexacosanyl isovalerate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-hexacosanyl isovalerate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSWAJ
Role
alias
Source
TCMBank
Preferred
No
Name
hexacosyl 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexacosanyl isovalerate
Role
alias
Source
TCMBank
Preferred
No
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Nardostachys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSWAJhexacosyl 3-methylbutanoate甘松GAN SONGChinese Nardostachys
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036879
Npass
NPC38707
Tcmid
9482
Sym Map
SMIT15744
Pub Chem
5318034
Tcmbank
TCMBANKIN028414TCMBANKIN053695
Etcm Ingredient
n-Hexacosanyl isovalerate
Itcmdb Generated
ITX-INGREDIENT-EDB5F4359B32ITX-INGREDIENT-F28FB41D10F9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-31(32)29-30(2)3/h30H,4-29H2,1-3H3
Mol Wt
466.8350000000004
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C
Mol Log P
10.95799999999999
Version
v1,v2
In Ch Ikey
MFXZZHIZDYBJQM-UHFFFAOYSA-N
Suppress
0
Tcm Name
甘松
Tcm Name2
GAN SONG
Mol2 Path
/TCM_database/2003_3d_all/3819.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Chinese Nardostachys
Drug Likeness
0.089
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C
Molecular Weight
466.470
Molecular Weight
466.8 g/mol
Molecule Formula
C31H62O2
Molecular Formula
C31H62O2
Molecular Formula
C31H62O2
Molecular Formula
C31H62O2
Num Rotatable Bonds
27
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.089