Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21388
- Core Entity Id
- 26960
- Source Entity Count
- 1
- Preferred Name
- Hexacosane
- Name En
- Pubchem Id
- 12407
- Smiles Canonical
- C([H])([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]
- Molecular Formula
- C26H54
- Molecular Weight
- 366.7180
- Inchikey
- HMSWAIKSFDFLKN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 630-01-3
- Ob Score
- 8.2148
- Mol Logp
- 10.3886
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.1580
- Polar Surface Area
- 0.0000
- Molecular Volume
- 316.0000
- Alogp
- 12.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexacosane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexacosane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexacosane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hexacosane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hexacosane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
0CI4OKE9VO
Role
alias
Source
HERB_v2
Preferred
No
Name
0CI4OKE9VO
Role
alias
Source
itcmdb_public
Preferred
No
Name
630-01-3
Role
alias
Source
HERB_v2
Preferred
No
Name
630-01-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH3-[CH2]24-CH3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH3-[CH2]24-CH3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-124-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-124-1
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXACOSANE, N-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXACOSANE, N-
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009354
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009354
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-122457
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-122457
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0CI4OKE9VO
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0CI4OKE9VO
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexacosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexacosane
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鱼腥草Houttuynia cordata0CI4OKE9VO630-01-3CH3-[CH2]24-CH3EINECS 211-124-1HEXACOSANE, N-MFCD00009354NSC-122457UNII-0CI4OKE9VOn-Hexacosane2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
630-01-3
Herb
HBIN029242HBIN036876
Npass
NPC216127
Tcmid
283149478
Tcmsp
MOL001401
Sym Map
SMIT01444SMIT03834
Tcm Id
2325
Pub Chem
12407
Tcmbank
TCMBANKIN022771TCMBANKIN061133
Etcm Ingredient
hexacosane
Itcmdb Generated
ITX-INGREDIENT-07D1074DB9C7ITX-INGREDIENT-2646A8AF18E8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
12
In Ch I
InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
Mol Wt
366.7180000000002
Cas Id
630-01-3
Smiles
C([H])([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
26
Mol Log P
10.38859999999999
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HMSWAIKSFDFLKN-UHFFFAOYSA-N
Ob Score
8.2148379368.215
Suppress
0
Tcm Name
鱼腥草
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/hexacosane.mol2
Num Hdonors
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
0
Drug Likeness
0.158
Num Hacceptors
0
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
366.8
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
n-Hexacosane630-01-3CH3-[CH2]24-CH3HEXACOSANE, N-EINECS 211-124-1UNII-0CI4OKE9VOMFCD000093540CI4OKE9VONSC-122457
Molecular Weight
366.420
Molecular Volume
316
Molecular Weight
367
Molecular Formula
C26H54
Molecular Formula
C26H54
Molecular Formula
C26H54
Num Rotatable Bonds
23
Num Rotatable Bonds
23
Molecular Polar Surface Area
0
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.158