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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28229
- Core Entity Id
- 34562
- Source Entity Count
- 1
- Preferred Name
- Octadecenoic acid
- Name En
- Pubchem Id
- 5282750
- Smiles Canonical
- CCCCCCCCCCCCCCCC=CC(=O)O
- Molecular Formula
- C18H34O2
- Molecular Weight
- 282.4680
- Inchikey
- LKOVPWSSZFDYPG-WUKNDPDISA-N
- Inchi
- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+
- Isomeric Smiles
- CCCCCCCCCCCCCCC/C=C/C(=O)O
- Cas Id
- 5340-63-6
- Ob Score
- 31.1520
- Mol Logp
- 6.1085
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2910
- Polar Surface Area
- 37.2900
- Molecular Volume
- 272.6800
- Alogp
- 7.2820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octadecenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-2-Oleic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Octadecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-octadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-octadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octadecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-2-Oleic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-2-oleic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-2-oleic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
octadecenoic acid;2-Octadecenoic acid;trans-2-oleic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-2-oleic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-2-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-octadec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-octadec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
27251-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
27251-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2825-79-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2825-79-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
OCTADECENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
OCTADECENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-oleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-oleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-octadec-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-octadec-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecenoic acid;2-octadecenoic
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2.补阳药(22-23);1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal;qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-2-Oleic Acid2-Octadecenoic Acidoctadecenoic acid;2-Octadecenoic acid;trans-2-oleic acid(E)-2-octadecenoic acid(E)-octadec-2-enoic acid27251-59-82825-79-8octadec-2-enoic acidtrans-2-octadecenoic acidtrans-octadec-2-enoic acidoctadecenoic acid;2-octadecenoic2.补阳药(22-23);1.补气药(15-15)yang-tonifying medicinal;qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
27251-59-85340-63-6
Herb
HBIN006218HBIN037764HBIN046662
Npass
NPC108489NPC43371
Tcmid
2381633076330773307833079
Tcmsp
MOL009286MOL012819
Sym Map
SMIT10441SMIT13547SMIT25788
Pub Chem
5282750
Tcmbank
TCMBANKIN061080TCMBANKIN052196
Etcm Ingredient
trans-2-oleic acid
Itcmdb Generated
ITX-INGREDIENT-1ABBCBDED326ITX-INGREDIENT-1DBF83C59256ITX-INGREDIENT-98C2C3A2DB9DITX-INGREDIENT-86E4B1984CD3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.17095
Jx
2.97727
Jy
3.01746
Bic
0.49426
Cic
2.15097
Phi
15.9071
Sic
0.50231
Log D
5.833
Sc 0
20
Sc 1
19
Sc 2
19
Type
Other ingredients
Alog P
7.282
Chi 0
14.8911
Chi 1
9.77005
Chi 2
7.13226
In Ch I
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+
Mol Wt
282.468
Pmi X
14.8382
Cas Id
5340-63-6
Energy
-0.07
Sc 3 C
1
Sc 3 P
17
Smiles
CCCCCCCCCCCCCCCC=CC(=O)O
Zagreb
76
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
4.38502
Chi V 0
13.4096
Chi V 1
8.66509
Chi V 2
5.77192
C Count
18
Kappa 1
20
Kappa 2
17.0526
Kappa 3
19.0588
Mol Log P
6.108500000000006
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
87.454
Chi 3 Ch
0
Dipole X
-13.52
Dipole Y
-8.24391
Dipole Z
-0.00024
Iac Mean
1.12465
In Ch Ikey
LKOVPWSSZFDYPG-WUKNDPDISA-N
Is Chiral
0
Ob Score
31.15231.1522916431.152292
Suppress
0
Tcm Name
沙菀子;白扁豆
Chi V 3 C
0.0527
Chi V 3 P
3.73477
Es Sum D O
10.246
Es Sum T N
0
E Adj Equ
175.251
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
60.7315
Jurs Rasa
0.81952
Jurs Rncg
0.22479
Jurs Rncs
11.995
Jurs Rpcg
0.97795
Jurs Rpcs
9.92051
Jurs Rpsa
0.18047
Jurs Sasa
601.218
Jurs Tasa
492.713
Jurs Tpsa
108.504
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
94.567
Shadow Xz
74.9648
Shadow Yz
13.528
Shadow Nu
7.5779
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/octadecenoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
15.8351
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
8.43
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.37
Kappa 2 Am
16.4244
Kappa 3 Am
18.4311
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.015
Es Sum Dss C
-0.834
Es Sum S Ch3
2.266
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-527.311
Jurs Dpsa 3
57.9168
Jurs Fnsa 1
0.93853
Jurs Fnsa 2
-1.37085
Jurs Fnsa 3
-0.09129
Jurs Fpsa 1
0.06146
Jurs Fpsa 2
0.01774
Jurs Fpsa 3
0.00504
Jurs Pnsa 1
564.264
Jurs Pnsa 2
-824.179
Jurs Pnsa 3
-54.882
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
3.03484
Jurs Wnsa 1
339.246
Jurs Wnsa 2
-495.511
Jurs Wnsa 3
-32.996
Jurs Wpsa 1
22.2171
Jurs Wpsa 3
1.82459
Num Pi Bonds
0
Tcm Name En
SHA WAN ZI;Dolichos lablab
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23);1.补气药(15-15)
Admet Psa 2 D
38.116
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
18.541
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
2
Num H Donors
1
Admet Alog P98
7.282
Admet Ext Ppb
2.23661
Drug Likeness
0.291
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
1
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
34
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
5.97523
Shadow Xyfrac
0.68331
Shadow Xzfrac
0.85529
Shadow Yzfrac
0.74074
Strain Energy
1.65
Es Count Ss Ch2
14
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
282.256
Molecular Sasa
593.555
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.7718
Shadow Ylength
5.36996
Shadow Zlength
3.40091
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal;qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCCC/C=C/C(=O)O
Molecular Savol
505.167
Molecule Weight
282.52
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.282916
Admet Solubility
-5.367
Canonical Smiles
CCCCCCCCCCCCCCCC=CC(=O)O
Herb Alias Names
(E)-octadec-2-enoic acidOCTADECENOIC ACIDtrans-2-octadecenoic acidtrans-2-oleic acid(E)-2-octadecenoic acid2825-79-8octadec-2-enoic acidtrans-octadec-2-enoic acid27251-59-8
Minimized Energy
-1.72
Molecular Weight
282.260
Molecular Volume
272.68
Molecular Weight
282.5 g/mol
Num Macro Chains
0
Molecular Formula
C18H34O2
Molecular Formula
C18H34O2
Molecular Formula
C18H34O2
Num Rotatable Bonds
15
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.91
Admet Ext Hepatotoxic
-16.0295
Admet Unknown Alog P98
0
Molecular Surface Area
350.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
11.8599
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0135
Admet Ext Ppb Applicability#Mdpvalue
0.127827
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
10.0713
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.076993
Quantitative Estimate Of Drug Likeness（Qed）
0.291