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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32663
- Core Entity Id
- 39498
- Source Entity Count
- 1
- Preferred Name
- Satol
- Name En
- Pubchem Id
- 5284499
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCCO
- Molecular Formula
- C18H36O
- Molecular Weight
- 268.4850
- Inchikey
- ALSTYHKOOCGGFT-KTKRTIGZSA-N
- Inchi
- InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-
- Isomeric Smiles
- CCCCCCCC/C=C\CCCCCCCCO
- Cas Id
- 8014-60-6
- Ob Score
- 27.2730
- Mol Logp
- 6.0162
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2840
- Polar Surface Area
- 20.2300
- Molecular Volume
- 269.5900
- Alogp
- 6.9120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Satol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Satol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Satol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Satol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-octadec-9-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-octadec-9-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
143-28-2
Role
alias
Source
HERB_v2
Preferred
No
Name
143-28-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dermaffine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dermaffine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lancol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lancol
Role
alias
Source
HERB_v2
Preferred
No
Name
Novol
Role
alias
Source
HERB_v2
Preferred
No
Name
Novol
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Ocenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ocenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oceol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oceol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-9-Octadecen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-9-Octadecen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
藜;白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI;BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lambsquarters Juvenile ;Dahurian AngeIicaa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-octadec-9-en-1-ol143-28-2DermaffineLancolNovolOLEYL ALCOHOLOcenolOceolOleolcis-9-Octadecen-1-ol藜;白芷LI;BAI ZHILambsquarters Juvenile ;Dahurian AngeIicaa
Cross References
Trusted external identifiers retained for this final record.
Cas
143-28-28014-60-6
Herb
HBIN014204HBIN043212HBIN048809
Npass
NPC76976
Tcmid
1594731742
Tcmsp
MOL001219
Sym Map
SMIT03669SMIT16966SMIT19403
Tcm Id
9770
Pub Chem
5284499
Tcmbank
TCMBANKIN060971TCMBANKIN056814
Itcmdb Generated
ITX-INGREDIENT-D4398169394C
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.82404
Jx
2.99379
Jy
3.01226
Bic
0.42939
Cic
2.42388
Phi
17.4205
Sic
0.42939
Log D
6.912
Sc 0
19
Sc 1
18
Sc 2
17
Type
Other ingredients
Alog P
6.912
Chi 0
14.0208
Chi 1
9.41421
Chi 2
6.30329
In Ch I
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-
Mol Wt
268.4849999999999
Pmi X
142.565
Cas Id
8014-60-6143-28-2
Energy
-1.26
Sc 3 C
0
Sc 3 P
16
Smiles
CCCCCCCCC=CCCCCCCCCO
Zagreb
70
Chi 3 C
0
Chi 3 P
4.2071
Chi V 0
13.2085
Chi V 1
8.67316
Chi V 2
5.66144
Kappa 1
19
Kappa 2
18
Kappa 3
18
Mol Log P
6.016200000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.665
Chi 3 Ch
0
Dipole X
2.9118
Dipole Y
-0.4585
Dipole Z
0.00001
Iac Mean
1.0327
In Ch Ikey
ALSTYHKOOCGGFT-KTKRTIGZSA-N
Is Chiral
0
Ob Score
27.27327.27344527.27344509
Suppress
0
Tcm Name
藜;白芷
Admet Bbb
1.653
Chi V 3 C
0
Chi V 3 P
3.66991
Es Sum D O
0
Es Sum T N
0
E Adj Equ
156.964
E Adj Mag
172.974
Hba Count
0
Hbd Count
1
Iac Total
56.7988
Jurs Rasa
0.90678
Jurs Rncg
0.30065
Jurs Rncs
16.236
Jurs Rpcg
1
Jurs Rpcs
35.2628
Jurs Rpsa
0.09321
Jurs Sasa
579.321
Jurs Tasa
525.319
Jurs Tpsa
54.0017
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
92.9735
Shadow Xz
67.853
Shadow Yz
23.4142
Shadow Nu
6.87402
Tcm Name2
LI;BAI ZHI
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6436.mol2
Reference
205
Chi V 3 Ch
0
Dipole Mag
2.94768
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
8.66
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.7
Kappa 2 Am
17.7
Kappa 3 Am
17.7
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
4.755
Es Sum Dss C
0
Es Sum S Ch3
2.273
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-508.796
Jurs Dpsa 3
50.3108
Jurs Fnsa 1
0.93913
Jurs Fnsa 2
-1.23765
Jurs Fnsa 3
-0.08422
Jurs Fpsa 1
0.06086
Jurs Fpsa 2
0.00262
Jurs Fpsa 3
0.00262
Jurs Pnsa 1
544.058
Jurs Pnsa 2
-716.995
Jurs Pnsa 3
-48.7882
Jurs Ppsa 1
35.2628
Jurs Ppsa 3
1.5226
Jurs Wnsa 1
315.185
Jurs Wnsa 2
-415.37
Jurs Wnsa 3
-28.264
Jurs Wpsa 1
20.4285
Jurs Wpsa 3
0.88207
Num Pi Bonds
0
Tcm Name En
Lambsquarters Juvenile ;Dahurian AngeIicaa
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
18.81
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
6.912
Admet Ext Ppb
1.9576
Drug Likeness
0.284
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
2
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
36
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
4.04231
Shadow Xyfrac
0.46095
Shadow Xzfrac
0.85327
Shadow Yzfrac
0.79797
Strain Energy
0.51
Es Count Ss Ch2
15
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
268.277
Molecular Sasa
592.961
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.38
Shadow Ylength
8.62689
Shadow Zlength
3.40121
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCCO
Molecular Savol
501.68
Molecule Weight
268.54
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
1.9085
Admet Solubility
-4.9
Canonical Smiles
CCCCCCCCC=CCCCCCCCCO
Herb Alias Names
OLEYL ALCOHOL(Z)-octadec-9-en-1-ol143-28-2cis-9-Octadecen-1-olOcenolDermaffineLancolNovolOceolOleol
Minimized Energy
-1.77
Molecular Volume
269.59
Molecular Weight
268.48 g/mol
Num Macro Chains
0
Molecular Formula
C18H36O
Molecular Formula
C18H36O
Num Rotatable Bonds
15
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.778
Admet Ext Hepatotoxic
-14.5178
Admet Unknown Alog P98
0
Molecular Surface Area
345.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
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
0.087
Admet Ext Ppb Applicability#Md
10.469
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9856
Admet Ext Ppb Applicability#Mdpvalue
0.748873
Molecular Fractional Polar Surface Area
0.058
Admet Ext Hepatotoxic Applicability#Md
9.06674
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000315
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.423598