Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30130
- Core Entity Id
- 36675
- Source Entity Count
- 1
- Preferred Name
- Pisol
- Name En
- Pubchem Id
- 6443191
- Smiles Canonical
- CCCCCCCCCCCCO
- Molecular Formula
- C12H26O
- Molecular Weight
- 186.3390
- Inchikey
- LQZZUXJYWNFBMV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCO
- Cas Id
- 112-53-8
- Ob Score
- 18.4965
- Mol Logp
- 3.8996
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5130
- Polar Surface Area
- 20.2300
- Molecular Volume
- 189.6700
- Alogp
- 4.6200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Dodecanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Dodecanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-dodecanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-dodecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-dodecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pisol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pisol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pisol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
鱼腥草;当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata;Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-dodec-1-en-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-dodec-1-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1-DODECANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
1-DODECANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-dodecenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-dodecenol
Role
alias
Source
TCMBank
Preferred
No
Name
112-53-8
Role
alias
Source
HERB_v2
Preferred
No
Name
112-53-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
58877-59-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
58877-59-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O5YKJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O5YKJ
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecenol
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dodecyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
I14-102383
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-102383
Role
alias
Source
TCMBank
Preferred
No
Name
Lauric alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lauric alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lauryl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lauryl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL131306
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL131306
Role
alias
Source
SymMap_v2
Preferred
No
Name
Undecyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC100496838
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC100496838
Role
alias
Source
TCMBank
Preferred
No
Name
dodecanol
Role
alias
Source
TCMBank
Preferred
No
Name
n-Dodecyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dodecyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3.清热解毒药(30-30);3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Dodecanol鱼腥草;当归Houttuynia cordata;Angelica sinensis(E)-dodec-1-en-1-ol1-dodecenol112-53-858877-59-1AC1O5YKJDodecan-1-olDodecanolDodecenolDodecyl alcoholI14-102383Lauric alcoholLauryl alcoholSCHEMBL131306Undecyl carbinolZINC100496838n-Dodecyl alcohol3.清热解毒药(30-30);3.补血药 (6-7)heat-clearing and detoxicating medicinal;blood-tonifying medicinal当归DANG GUIChinese AngeIica
Cross References
Trusted external identifiers retained for this final record.
Cas
112-53-88032-08-4
Herb
HBIN002496HBIN040142HBIN024378HBIN032765
Npass
NPC236797NPC95995
Tcmid
24971376536541
Tcmsp
MOL001218
Sym Map
SMIT02367SMIT03668SMIT15204
Tcm Id
9213
Pub Chem
64431918193
Tcmbank
TCMBANKIN017988TCMBANKIN055436TCMBANKIN055812TCMBANKIN061177
Drug Bank
DB06894
Itcmdb Generated
ITX-INGREDIENT-A0B604BC6212ITX-INGREDIENT-E527A8890D70
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.19818
Jx
2.73788
Jy
2.76475
Bic
0.33422
Cic
2.50225
Phi
11.9232
Sic
0.32379
Log D
4.62
Sc 0
13
Sc 1
12
Sc 2
11
Type
Other ingredients
Alog P
4.62
Chi 0
9.77817
Chi 1
6.41421
Chi 2
4.18198
In Ch I
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
Mol Wt
186.339
Pmi X
5.40898
Cas Id
112-53-8
Energy
-0.49
Sc 3 C
0
Sc 3 P
10
Smiles
C([H])([H])(O[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]CCCCCCCCCCC=CO
Zagreb
46
37 Flag
37
Chi 3 C
0
Chi 3 P
2.7071
Chi V 0
9.22538
Chi V 1
6.02333
Chi V 2
3.90558
C Count
12
Kappa 1
13
Kappa 2
12
Kappa 3
12
Mol Log P
3.899600000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.942
Chi 3 Ch
0
Dipole X
1.68519
Dipole Y
0.24329
Dipole Z
-0.00021
Iac Mean
1.04871
In Ch Ikey
LQZZUXJYWNFBMV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.4965188818.497
Suppress
0
Tcm Name
鱼腥草;当归
Admet Bbb
0.945
Chi V 3 C
0
Chi V 3 P
2.51166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
88.8118
E Adj Mag
98.1075
Hba Count
0
Hbd Count
1
Iac Total
40.8997
Jurs Rasa
0.87495
Jurs Rncg
0.4077
Jurs Rncs
21.842
Jurs Rpcg
1
Jurs Rpcs
36.2289
Jurs Rpsa
0.12504
Jurs Sasa
428.422
Jurs Tasa
374.849
Jurs Tpsa
53.5731
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
63.3752
Shadow Xz
52.1054
Shadow Yz
10.7524
Shadow Nu
5.35236
Tcm Name2
DANG GUI
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/1-dodecanol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.70266
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.566
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.96
Kappa 2 Am
11.96
Kappa 3 Am
11.96
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.258
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-355.964
Jurs Dpsa 3
41.043
Jurs Fnsa 1
0.91543
Jurs Fnsa 2
-0.88967
Jurs Fnsa 3
-0.09215
Jurs Fpsa 1
0.08456
Jurs Fpsa 2
0.00365
Jurs Fpsa 3
0.00365
Jurs Pnsa 1
392.193
Jurs Pnsa 2
-381.151
Jurs Pnsa 3
-39.4787
Jurs Ppsa 1
36.2289
Jurs Ppsa 3
1.56432
Jurs Wnsa 1
168.024
Jurs Wnsa 2
-163.293
Jurs Wnsa 3
-16.9135
Jurs Wpsa 1
15.5213
Jurs Wpsa 3
0.67019
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata;Angelica sinensis
Level1 Name
2.清热药(64-64);13.补虚药(60-62)
Level2 Name
3.清热解毒药(30-30);3.补血药 (6-7)
Admet Psa 2 D
20.815
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
13.675
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.62
Admet Ext Ppb
-0.32365
Drug Likeness
0.513
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
4.57323
Shadow Xyfrac
0.78733
Shadow Xzfrac
0.84178
Shadow Yzfrac
0.71497
Strain Energy
0.49
Es Count Ss Ch2
11
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
186.198
Molecular Sasa
450.742
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2017
Shadow Ylength
4.42229
Shadow Zlength
3.40069
Level1 Name En
heat-clearing medicinal;tonifying and replenishing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;blood-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCO
Molecular Savol
380.896
Molecule Weight
186.336186.38
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.389794
Admet Solubility
-3.221
Canonical Smiles
CCCCCCCCCCCCO
Herb Alias Names
Dodecan-1-olDodecyl alcoholDodecanol112-53-8Lauryl alcoholUndecyl carbinolDodecylalcoholn-Dodecyl alcoholLauric alcohol
Minimized Energy
-0.98
Molecular Volume
189.67
Molecular Weight
186.33186.334
Molecule Formula
C12H26O
Num Macro Chains
0
Molecular Formula
C12H26O
Molecular Formula
C12H26O
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.717
Admet Ext Hepatotoxic
-14.2909
Admet Unknown Alog P98
0
Molecular Surface Area
244.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.115
Admet Ext Ppb Applicability#Md
8.99544
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6915
Admet Ext Ppb Applicability#Mdpvalue
0.996807
Molecular Fractional Polar Surface Area
0.082
Admet Ext Hepatotoxic Applicability#Md
5.63639
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005666
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999