Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28196
- Core Entity Id
- 34525
- Source Entity Count
- 1
- Preferred Name
- Octacosane
- Name En
- Pubchem Id
- 12408
- 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])C([H])([H])C([H])([H])[H]
- Molecular Formula
- C28H58
- Molecular Weight
- 394.7720
- Inchikey
- ZYURHZPYMFLWSH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 630-02-4
- Ob Score
- 8.1466
- Mol Logp
- 11.1688
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.1350
- Polar Surface Area
- 0.0000
- Molecular Volume
- 336.0000
- Alogp
- 13.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octacosane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octacosane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octacosane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
octacosane
Role
preferred
Source
TCMBank
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
630-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
630-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 680
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 680
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphne genkwa
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-125-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-125-7
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 5549
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 5549
Role
alias
Source
HERB_v2
Preferred
No
Name
Octacosane, n-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octacosane, n-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VFF49836P8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VFF49836P8
Role
alias
Source
itcmdb_public
Preferred
No
Name
VFF49836P8
Role
alias
Source
HERB_v2
Preferred
No
Name
VFF49836P8
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octacosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octacosane
Role
alias
Source
HERB_v2
Preferred
No
Name
芫花
Role
alias
Source
TCMBank
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 cordata630-02-4CCRIS 680Daphne genkwaEINECS 211-125-7NSC 5549Octacosane, n-UNII-VFF49836P8VFF49836P8n-Octacosane芫花2.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
630-02-4
Herb
HBIN037721
Npass
NPC235251
Tcmid
2350830303
Tcmsp
MOL001402
Sym Map
SMIT01781SMIT03835
Tcm Id
2258
Pub Chem
12408
Tcmbank
TCMBANKIN055633TCMBANKIN061137
Itcmdb Generated
ITX-INGREDIENT-F4BF14F89BB2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
13
In Ch I
InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
Mol Wt
394.7720000000003
Cas Id
630-02-4
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])C([H])([H])C([H])([H])[H]
37 Flag
37
C Count
28
Mol Log P
11.16879999999999
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ZYURHZPYMFLWSH-UHFFFAOYSA-N
Ob Score
8.1466113898.147
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/octacosane.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
0.135
Num Hacceptors
0
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
394.86
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
n-Octacosane630-02-4Octacosane, n-CCRIS 680UNII-VFF49836P8VFF49836P8NSC 5549NSC-5549EINECS 211-125-7
Molecular Volume
336
Molecular Weight
395
Molecular Formula
C28H58
Molecular Formula
C28H58
Num Rotatable Bonds
25
Num Rotatable Bonds
25
Molecular Polar Surface Area
0