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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10675
- Core Entity Id
- 15027
- Source Entity Count
- 1
- Preferred Name
- Amylol
- Name En
- Pubchem Id
- 6276
- Smiles Canonical
- CCCCCO
- Molecular Formula
- C5H12O
- Molecular Weight
- 88.1500
- Inchikey
- AMQJEAYHLZJPGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
- Isomeric Smiles
- CCCCCO
- Cas Id
- 71-41-0
- Ob Score
- 76.1570
- Mol Logp
- 1.1689
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5130
- Polar Surface Area
- 20.2300
- Molecular Volume
- 88.1500
- Alogp
- 1.4260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amylol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amylol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amylol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Pentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
71-41-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
71-41-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Amyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Amyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-PENTYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
N-PENTYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1- Pentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-pentanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-amyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Capsella bursapastoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Pentanol71-41-0Amyl alcoholButylcarbinolN-Amyl alcoholN-PENTYL ALCOHOLPentan-1-olPentanolPentyl alcoholn-Pentanol1- Pentanol荠菜Capsella bursapastoris4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal防风FANG FENGDivaricate Saposhnikovia
Cross References
Trusted external identifiers retained for this final record.
Cas
71-41-0
Herb
HBIN015950HBIN002957HBIN039170
Npass
NPC52403
Tcmid
16872333863464337206
Tcmsp
MOL003040
Sym Map
SMIT05181SMIT17138
Tcm Id
9120
Pub Chem
6276
Tcmbank
TCMBANKIN061198TCMBANKIN022669TCMBANKIN056905
Etcm Ingredient
1-pentanol
Itcmdb Generated
ITX-INGREDIENT-3077718C70B7ITX-INGREDIENT-9254C2DD425BITX-INGREDIENT-592C6B82DECF
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
2.29157
Jy
2.35458
Bic
0.6826
Cic
0.99999
Phi
4.92693
Sic
0.61314
Log D
1.426
Sc 0
6
Sc 1
5
Sc 2
4
Type
Other ingredients
Alog P
1.426
Chi 0
4.82842
Chi 1
2.91421
Chi 2
1.7071
In Ch I
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Mol Wt
88.14999999999999
Pmi X
2.17537
Cas Id
71-41-0
Energy
0.28
Sc 3 C
0
Sc 3 P
3
Smiles
CCCCCO
Zagreb
18
37 Flag
37
Chi 3 C
0
Chi 3 P
0.9571
Chi V 0
4.27564
Chi V 1
2.52333
Chi V 2
1.43071
C Count
5
Kappa 1
6
Kappa 2
5
Kappa 3
5.33333
Mol Log P
1.1689
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
26.735
Chi 3 Ch
0
Dipole X
0.15625
Dipole Y
-0.26128
Dipole Z
-0.00028
Iac Mean
1.13496
In Ch Ikey
AMQJEAYHLZJPGS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
76.15776.15703019
Suppress
0
Tcm Name
荠菜
Admet Bbb
-0.042
Chi V 3 C
0
Chi V 3 P
0.76166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
22.6095
E Adj Mag
24
Hba Count
0
Hbd Count
1
Iac Total
20.4294
Jurs Rasa
0.78195
Jurs Rncg
0.66159
Jurs Rncs
35.869
Jurs Rpcg
1
Jurs Rpcs
37.4366
Jurs Rpsa
0.21804
Jurs Sasa
248.645
Jurs Tasa
194.429
Jurs Tpsa
54.2159
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
30.2434
Shadow Xz
25.6854
Shadow Yz
11.4312
Shadow Nu
2.78179
Tcm Name2
FANG FENG
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/n-amyl alcohol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.30443
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
8.197
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.95999
Kappa 2 Am
4.96
Kappa 3 Am
5.29783
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
2.12
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.771
Jurs Dpsa 3
31.6764
Jurs Fnsa 1
0.84943
Jurs Fnsa 2
-0.50873
Jurs Fnsa 3
-0.1209
Jurs Fpsa 1
0.15056
Jurs Fpsa 2
0.0065
Jurs Fpsa 3
0.0065
Jurs Pnsa 1
211.208
Jurs Pnsa 2
-126.491
Jurs Pnsa 3
-30.06
Jurs Ppsa 1
37.4366
Jurs Ppsa 3
1.61646
Jurs Wnsa 1
52.5157
Jurs Wnsa 2
-31.4514
Jurs Wnsa 3
-7.47425
Jurs Wpsa 1
9.30839
Jurs Wpsa 3
0.40192
Num Pi Bonds
0
Tcm Name En
Capsella bursapastoris
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
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
3.681
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
1.426
Admet Ext Ppb
-2.67443
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
12
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.98539
Shadow Xyfrac
0.69836
Shadow Xzfrac
0.79861
Shadow Yzfrac
0.73429
Strain Energy
0.49
Es Count Ss Ch2
4
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
88.0888
Molecular Sasa
277.283
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.45884
Shadow Ylength
4.57833
Shadow Zlength
3.40026
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
CCCCCO
Molecular Savol
237.314
Molecule Weight
88.17
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.67444
Admet Solubility
-0.649
Canonical Smiles
CCCCCO
Herb Alias Names
1-PentanolPentan-1-ol71-41-0Amyl alcoholPentanolN-Amyl alcoholn-PentanolPentyl alcoholButylcarbinolN-PENTYL ALCOHOL
Minimized Energy
-0.21
Molecular Weight
88.090
Molecular Volume
88.15
Molecular Weight
88.15 g/mol
Num Macro Chains
0
Molecular Formula
C5H12O
Molecular Formula
C5H12O
Molecular Formula
C5H12O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.928
Admet Ext Hepatotoxic
-6.37646
Admet Unknown Alog P98
0
Molecular Surface Area
123.06
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
0.188
Admet Ext Ppb Applicability#Md
8.70572
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.33731
Admet Ext Ppb Applicability#Mdpvalue
0.999187
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
5.46376
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.275492
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.513