Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13178
- Core Entity Id
- 17816
- Source Entity Count
- 1
- Preferred Name
- Buoh
- Name En
- Pubchem Id
- 263
- Smiles Canonical
- CCCCO
- Molecular Formula
- C4H10O
- Molecular Weight
- 74.1230
- Inchikey
- LRHPLDYGYMQRHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
- Isomeric Smiles
- CCCCO
- Cas Id
- 107569-51-7
- Ob Score
- 22.0150
- Mol Logp
- 0.7788
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5130
- Polar Surface Area
- 20.2300
- Molecular Volume
- 76.1400
- Alogp
- 0.9700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buoh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Buoh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Buoh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxybutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxybutane
Role
alias
Source
HERB_v2
Preferred
No
Name
71-36-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
71-36-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Butan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl hydroxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl hydroxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-butyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-butyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Butanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium，Eupolyphaga sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel，Eupolyphaga sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
batyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)，8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal;blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-butanol1-hydroxybutane71-36-3Butan-1-olButyl alcoholButyl hydroxidePropylcarbinolbutanoln-butanoln-butyl alcohol花椒Zanthoxylum schinifolium，Eupolyphaga sinensisPricklyash peel，Eupolyphaga sinensisbatyl alcohol17.温里药(11-13)，8.活血化瘀药(33-33)interior-warming medicinal;blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
107569-51-771-36-3
Hit
C1200
Herb
HBIN019035HBIN002425HBIN019079HBIN019110HBIN036433
Npass
NPC294703NPC490882
Tcmid
2682933487
Tcmsp
MOL002943
Sym Map
SMIT05092
Tcm Id
248946049
Pub Chem
263
Tcmbank
TCMBANKIN061202TCMBANKIN053774
Drug Bank
DB02145
Etcm Ingredient
1-Butanol
Itcmdb Generated
ITX-INGREDIENT-02E1136F79C1ITX-INGREDIENT-1430FF8A7EC5
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.52192
Jx
2.13225
Jy
2.20964
Bic
0.76096
Cic
0.8
Phi
3.92831
Sic
0.65545
Log D
0.97
Sc 0
5
Sc 1
4
Sc 2
3
Type
Other ingredients
Alog P
0.97
Chi 0
4.12132
Chi 1
2.41421
Chi 2
1.35355
In Ch I
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Mol Wt
74.12299999999999
Pmi X
1.96793
Cas Id
107569-51-771-36-3
Energy
0.39
Sc 3 C
0
Sc 3 P
2
Smiles
CCCCO
Zagreb
14
37 Flag
37
Chi 3 C
0
Chi 3 P
0.7071
Chi V 0
3.56853
Chi V 1
2.02333
Chi V 2
1.07716
C Count
4
Kappa 1
5
Kappa 2
4
Kappa 3
4
Mol Log P
0.7787999999999999
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
22.134
Chi 3 Ch
0
Dipole X
-0.02777
Dipole Y
0.29025
Dipole Z
-0.00022
Iac Mean
1.15893
In Ch Ikey
LRHPLDYGYMQRHN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.01522.01506642
Suppress
0
Tcm Name
花椒
Admet Bbb
-0.184
Chi V 3 C
0
Chi V 3 P
0.51166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
15.2709
E Adj Mag
15.5098
Hba Count
0
Hbd Count
1
Iac Total
17.3841
Jurs Rasa
0.75573
Jurs Rncg
0.72621
Jurs Rncs
39.061
Jurs Rpcg
1
Jurs Rpcs
36.4705
Jurs Rpsa
0.24426
Jurs Sasa
220.199
Jurs Tasa
166.412
Jurs Tpsa
53.7874
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
25.362
Shadow Xz
21.8773
Shadow Yz
10.6858
Shadow Nu
2.39902
Tcm Name2
Zanthoxylum schinifolium，Eupolyphaga sinensis
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/1-Butanol.mol2
Chi V 3 Ch
0
Dipole Mag
0.29158
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
8.066
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.96
Kappa 2 Am
3.96
Kappa 3 Am
3.95999
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
2.051
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-147.258
Jurs Dpsa 3
30.0102
Jurs Fnsa 1
0.83437
Jurs Fnsa 2
-0.45525
Jurs Fnsa 3
-0.12914
Jurs Fpsa 1
0.16562
Jurs Fpsa 2
0.00714
Jurs Fpsa 3
0.00714
Jurs Pnsa 1
183.728
Jurs Pnsa 2
-100.244
Jurs Pnsa 3
-28.4358
Jurs Ppsa 1
36.4705
Jurs Ppsa 3
1.57439
Jurs Wnsa 1
40.4568
Jurs Wnsa 2
-22.0735
Jurs Wnsa 3
-6.26155
Jurs Wpsa 1
8.03075
Jurs Wpsa 3
0.34667
Num Pi Bonds
0
Tcm Name En
Pricklyash peel，Eupolyphaga sinensis
Level1 Name
17.温里药(11-13)，8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
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
2.381
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
0.97
Admet Ext Ppb
-3.02739
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
10
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.61359
Shadow Xyfrac
0.71951
Shadow Xzfrac
0.78861
Shadow Yzfrac
0.72727
Strain Energy
0.49
Es Count Ss Ch2
3
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
74.0732
Molecular Sasa
252.503
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.15795
Shadow Ylength
4.32079
Shadow Zlength
3.40052
Level1 Name En
interior-warming medicinal;blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
2
Isomeric Smiles
CCCCO
Molecular Savol
216.802
Molecule Weight
74.14
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.74918
Admet Solubility
-0.269
Canonical Smiles
CCCCO
Herb Alias Names
1-butanolbutanolButan-1-oln-butanol71-36-3Butyl alcoholn-butyl alcohol1-hydroxybutanePropylcarbinolButyl hydroxide
Minimized Energy
-0.1
Molecular Weight
74.070
Molecular Volume
76.14
Molecular Weight
74.12 g/mol
Num Macro Chains
0
Molecular Formula
C4H10O
Molecular Formula
C4H10O
Molecular Formula
C4H10O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.422
Admet Ext Hepatotoxic
-5.10766
Admet Unknown Alog P98
0
Molecular Surface Area
105.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.206
Admet Ext Ppb Applicability#Md
8.77683
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.1192
Admet Ext Ppb Applicability#Mdpvalue
0.998843
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
5.56244
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.347869
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999
Quantitative Estimate Of Drug Likeness（Qed）
0.513