Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28198
- Core Entity Id
- 34527
- Source Entity Count
- 1
- Preferred Name
- Octacosanoic acid
- Name En
- Pubchem Id
- 10470
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C28H56O2
- Molecular Weight
- 424.7540
- Inchikey
- UTOPWMOLSKOLTQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.2335
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.1400
- Polar Surface Area
- 37.0000
- Molecular Volume
- 345.0000
- Alogp
- 12.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octacosanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octacosanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octacosanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
506-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
506-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Montanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Montanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Octacosancarbonsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octacosancarbonsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Octacosansaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Octacosansaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4BKL1A0KJY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4BKL1A0KJY
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-octacosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-octacosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
octacosoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octacosoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
octacosoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
octacosoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
octaeicosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
octaeicosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eucommia ulmoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
506-48-9Montanic acidOctacosancarbonsaeureOctacosansaeureUNII-4BKL1A0KJYn-octacosanoic acidoctacosoateoctacosoic acidoctaeicosanoic acid杜仲Eucommia ulmoides13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
506-48-9
Herb
HBIN037723HBIN035706
Npass
NPC307783
Tcmid
324581493626228
Tcmsp
MOL000659
Sym Map
SMIT25780SMIT03208
Pub Chem
10470
Tcmbank
TCMBANKIN043565TCMBANKIN061138
Etcm Ingredient
n-octacosanoic acid
Itcmdb Generated
ITX-INGREDIENT-85A13F64A73FITX-INGREDIENT-C4B6255BBF81ITX-INGREDIENT-F53562744852
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
12
In Ch I
InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
Mol Wt
424.7540000000003
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(
[H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
37 Flag
37
C Count
28
Mol Log P
10.2335
N Count
0
O Count
2
P Count
0
S Count
0
Version
v2
In Ch Ikey
UTOPWMOLSKOLTQ-UHFFFAOYSA-N
Suppress
0
Tcm Name
杜仲
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/杜仲/Structure/n-octacosanoic acid.mol2
Num Hdonors
1
Tcm Name En
Eucommia ulmoides
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
1
Drug Likeness
0.14
Num Hacceptors
1
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Num H Acceptors
2
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
506-48-9Montanic acidn-octacosanoic acidoctacosoic acidoctacosoateOctacosansaeureUNII-4BKL1A0KJYoctaeicosanoic acidOctacosancarbonsaeure
Molecular Weight
424.430
Molecular Volume
345
Molecular Weight
425
Molecular Formula
C28H56O2
Molecular Formula
C28H56O2
Molecular Formula
C28H56O2
Num Rotatable Bonds
26
Num Rotatable Bonds
26
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.140