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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28225
- Core Entity Id
- 34558
- Source Entity Count
- 1
- Preferred Name
- Stenol
- Name En
- Pubchem Id
- 8221
- Smiles Canonical
- CCCCO
- Molecular Formula
- C18H38O
- Molecular Weight
- 270.5010
- Inchikey
- GLDOVTGHNKAZLK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCO
- Cas Id
- Ob Score
- 12.6570
- Mol Logp
- 6.2402
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.3290
- Polar Surface Area
- 20.2300
- Molecular Volume
- 75.8000
- Alogp
- 0.9700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octadecanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Stenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Octadecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadecanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octadecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octadecanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
水流豆; 白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LIU DOU; BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Poplar-leaf Argyreia*; Dahurian Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxyoctadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxyoctadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-OCTADECANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-OCTADECANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
112-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5-octadecanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
79565-94-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1PXB
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS024274088
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-4408931032
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octadecan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecanol (mixture of Isomers)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octadecyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
QANCZOOABLPKBN-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2593772
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST002866
Role
alias
Source
SymMap_v2
Preferred
No
Name
Stearol
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-1-Octadecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-1-Octadecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Octadecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Octadecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecan-5-ol
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Octadecanol水流豆; 白芷SHUI LIU DOU; BAI ZHIPoplar-leaf Argyreia*; Dahurian Angelica1-Hydroxyoctadecane1-OCTADECANOL112-92-55-octadecanol79565-94-9AC1L1PXBAKOS024274088MCULE-4408931032Octadecan-1-olOctadecanol (mixture of Isomers)Octadecyl alcoholQANCZOOABLPKBN-UHFFFAOYSA-NSCHEMBL2593772ST002866StearolStearyl alcoholn-1-Octadecanoln-Octadecanoloctadecan-5-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
112-92-568911-61-5
Herb
HBIN037759HBIN044783
Npass
NPC110895NPC291158
Tcmid
15940336653860939473
Tcmsp
MOL004784
Sym Map
SMIT06639SMIT16964
Tcm Id
788
Pub Chem
8221
Tcmbank
TCMBANKIN054121TCMBANKIN061164
Itcmdb Generated
ITX-INGREDIENT-3AAC4750D7F7
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/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
Mol Wt
270.5009999999999
Pmi X
1.96885
Energy
0.39
Sc 3 C
0
Sc 3 P
2
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H]CCCCCCCCCCCCCCCCCCO
Zagreb
14
Chi 3 C
0
Chi 3 P
0.7071
Chi V 0
3.56853
Chi V 1
2.02333
Chi V 2
1.07716
Kappa 1
5
Kappa 2
4
Kappa 3
4
Mol Log P
6.240200000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
22.134
Chi 3 Ch
0
Dipole X
-0.02766
Dipole Y
0.29029
Dipole Z
-0.00035
Iac Mean
1.15893
In Ch Ikey
GLDOVTGHNKAZLK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.65712.65726871
Suppress
0
Tcm Name
水流豆; 白芷
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
0.75546
Jurs Rncg
0.72621
Jurs Rncs
39.061
Jurs Rpcg
1
Jurs Rpcs
36.4705
Jurs Rpsa
0.24453
Jurs Sasa
219.957
Jurs Tasa
166.17
Jurs Tpsa
53.7874
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
25.3631
Shadow Xz
21.876
Shadow Yz
10.6854
Shadow Nu
2.39921
Tcm Name2
SHUI LIU DOU; BAI ZHI
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/6433.mol2
Reference
2, 4721
Chi V 3 Ch
0
Dipole Mag
0.29161
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
-147.016
Jurs Dpsa 3
29.9945
Jurs Fnsa 1
0.83419
Jurs Fnsa 2
-0.45515
Jurs Fnsa 3
-0.12921
Jurs Fpsa 1
0.1658
Jurs Fpsa 2
0.00715
Jurs Fpsa 3
0.00715
Jurs Pnsa 1
183.487
Jurs Pnsa 2
-100.112
Jurs Pnsa 3
-28.4201
Jurs Ppsa 1
36.4705
Jurs Ppsa 3
1.57439
Jurs Wnsa 1
40.3593
Jurs Wnsa 2
-22.0203
Jurs Wnsa 3
-6.25121
Jurs Wpsa 1
8.02194
Jurs Wpsa 3
0.34629
Num Pi Bonds
0
Tcm Name En
Poplar-leaf Argyreia*; Dahurian Angelica
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
0.329
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
1.6136
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
8.15803
Shadow Ylength
4.32094
Shadow Zlength
3.40029
Admet Bbb Level
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCO
Molecular Savol
216.802
Molecule Weight
270.56
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
CCCCCCCCCCCCCCCCCCO
Herb Alias Names
Stearyl alcoholOctadecan-1-ol1-OCTADECANOL112-92-51-HydroxyoctadecaneOctadecyl alcoholn-Octadecanoln-1-OctadecanolStearol
Minimized Energy
-0.1
Molecular Volume
75.8
Molecular Weight
270.5 g/mol74.1216
Num Macro Chains
0
Molecular Formula
C18H38OC4H10O
Molecular Formula
C18H38O
Num Rotatable Bonds
16
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
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