Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 4Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30316
- Core Entity Id
- 36882
- Source Entity Count
- 1
- Preferred Name
- Pol
- Name En
- Pubchem Id
- 1031
- Smiles Canonical
- CCCO
- Molecular Formula
- C3H8O
- Molecular Weight
- 60.0960
- Inchikey
- BDERNNFJNOPAEC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
- Isomeric Smiles
- CCCO
- Cas Id
- 71-23-8
- Ob Score
- 72.6859
- Mol Logp
- 0.3887
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4640
- Polar Surface Area
- 20.2300
- Molecular Volume
- 61.7300
- Alogp
- 0.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
71-23-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
71-23-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Policosanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Policosanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
ethylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Propyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Propyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
optal
Role
alias
Source
HERB_v2
Preferred
No
Name
optal
Role
alias
Source
itcmdb_public
Preferred
No
Name
propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonacosanol;Nonacosanol;n-Propanol;Nonacosanol;Nonacosanol;n-Propanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
中麻黄;黄花蒿;生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG MA HUANG;ZHONG MA HUANG;SHENG JIANG;HUANG HUA HUO;HUANG HUA HAO;SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Intermediate Ephedra;Fresh Common Ginger;Sweet Wormwood;Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
N-Propanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-propanol71-23-8PolicosanolPropan-1-olPropyl alcoholethylcarbinoln-Propyl alcoholn-propanoloptalpropanolNonacosanol;Nonacosanol;n-Propanol;Nonacosanol;Nonacosanol;n-Propanol中麻黄;黄花蒿;生姜ZHONG MA HUANG;ZHONG MA HUANG;SHENG JIANG;HUANG HUA HUO;HUANG HUA HAO;SHENG JIANGIntermediate Ephedra;Fresh Common Ginger;Sweet Wormwood;Fresh Common Ginger
Cross References
Trusted external identifiers retained for this final record.
Cas
71-23-8
Herb
HBIN040376HBIN016530HBIN037499HBIN040390
Npass
NPC311000
Tcmid
179023537735955
Tcmsp
MOL012215
Sym Map
SMIT13004SMIT17322
Tcm Id
23707
Pub Chem
1031
Tcmbank
TCMBANKIN052806TCMBANKIN061221
Itcmdb Generated
ITX-INGREDIENT-459D4C340D1E
Attributes
Merged source attributes and domain-specific metadata.
Ic
1
Jx
1.89999
Jy
1.99912
Bic
0.63092
Cic
1
Phi
2.93039
Sic
0.5
Log D
0.514
Sc 0
4
Sc 1
3
Sc 2
2
Type
Other ingredients
Alog P
0.514
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Mol Wt
60.096
Pmi X
1.22815
Cas Id
71-23-8
Energy
0.46
Sc 3 C
0
Sc 3 P
1
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])O[H]
Zagreb
10
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
2.86142
Chi V 1
1.52333
Chi V 2
0.7236
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
0.3887
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
17.533
Chi 3 Ch
0
Dipole X
-0.20609
Dipole Y
-0.27155
Dipole Z
0.00017
Iac Mean
1.18872
In Ch Ikey
BDERNNFJNOPAEC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
72.6858711772.686
Suppress
0
Tcm Name
中麻黄;黄花蒿;生姜
Admet Bbb
-0.325
Chi V 3 C
0
Chi V 3 P
0.2236
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
0
Hbd Count
1
Iac Total
14.2647
Jurs Rasa
0.72269
Jurs Rncg
0.80511
Jurs Rncs
43.65
Jurs Rpcg
1
Jurs Rpcs
37.4366
Jurs Rpsa
0.2773
Jurs Sasa
195.509
Jurs Tasa
141.293
Jurs Tpsa
54.2159
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
20.7605
Shadow Xz
18.3269
Shadow Yz
11.1833
Shadow Nu
2.05491
Tcm Name2
ZHONG MA HUANG;ZHONG MA HUANG;SHENG JIANG;HUANG HUA HUO;HUANG HUA HAO;SHENG JIANG
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/6328.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0.34089
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
7.875
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.96
Kappa 2 Am
2.95999
Kappa 3 Am
4.00166
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
1.93
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-120.636
Jurs Dpsa 3
28.5702
Jurs Fnsa 1
0.80851
Jurs Fnsa 2
-0.39792
Jurs Fnsa 3
-0.13792
Jurs Fpsa 1
0.19148
Jurs Fpsa 2
0.00821
Jurs Fpsa 3
0.00821
Jurs Pnsa 1
158.072
Jurs Pnsa 2
-77.7952
Jurs Pnsa 3
-26.9636
Jurs Ppsa 1
37.4366
Jurs Ppsa 3
1.60667
Jurs Wnsa 1
30.9045
Jurs Wnsa 2
-15.2097
Jurs Wnsa 3
-5.27162
Jurs Wpsa 1
7.31917
Jurs Wpsa 3
0.31411
Num Pi Bonds
0
Tcm Name En
Intermediate Ephedra;Fresh Common Ginger;Sweet Wormwood;Fresh Common Ginger
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
1.194
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
0.514
Admet Ext Ppb
-3.67939
Drug Likeness
0.464
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
8
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.25189
Shadow Xyfrac
0.66335
Shadow Xzfrac
0.77142
Shadow Yzfrac
0.73429
Strain Energy
0.49
Es Count Ss Ch2
2
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
60.0575
Molecular Sasa
227.723
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.98704
Shadow Ylength
4.47917
Shadow Zlength
3.40016
Admet Bbb Level
2
Isomeric Smiles
CCCO
Molecular Savol
196.29
Molecule Weight
60.11
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.64879
Admet Solubility
0.11
Canonical Smiles
CCCO
Herb Alias Names
1-propanolpropanolPropan-1-olPropyl alcoholn-propanol71-23-8n-Propyl alcoholethylcarbinolPolicosanoloptal
Minimized Energy
-0.03
Molecular Volume
61.73
Molecular Weight
60.095
Num Macro Chains
0
Molecular Formula
C3H8O
Molecular Formula
C3H8O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.055
Admet Ext Hepatotoxic
-3.31061
Admet Unknown Alog P98
0
Molecular Surface Area
88.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.229
Admet Ext Ppb Applicability#Md
7.16431
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.97597
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
5.69646
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.399914
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998