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Herb: 10Ingredient: 1Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37519
- Core Entity Id
- 56396
- Source Entity Count
- 1
- Preferred Name
- Isooleic acid
- Name En
- Pubchem Id
- 5282760
- Smiles Canonical
- CCCCCCC/C=C/CCCCCCCCC(=O)O
- Molecular Formula
- C18H34O2
- Molecular Weight
- 282.4680
- Inchikey
- QXJSBBXBKPUZAA-CMDGGOBGSA-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/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8+
- Isomeric Smiles
- CCCCCCC/C=C/CCCCCCCCC(=O)O
- Cas Id
- Ob Score
- 33.1280
- 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
- 273.7100
- Alogp
- 6.8600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isooleic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
10-octadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-octadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isooleic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isooleic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isooleic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isooleic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isooleic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
榲桲;茴香;明党参;茴香茎叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEN PO;HUI XIANG;MING DANG SHEN;HUI XIANG JING YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Quince;Fennel Fruit;Medicinal Changium;Fennel Stem and Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(10E)-10-Octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(10E)-10-Octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-10-Octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-10-Octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-octadec-10-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-octadec-10-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Octadecenoic acid, (10E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Octadecenoic acid, (10E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
10E-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10E-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3386-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3386-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5684-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5684-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isooleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isooleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-10-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-10-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-octadecenoic acid榲桲;茴香;明党参;茴香茎叶WEN PO;HUI XIANG;MING DANG SHEN;HUI XIANG JING YECommon Quince;Fennel Fruit;Medicinal Changium;Fennel Stem and Leaf(10E)-10-Octadecenoic acid(E)-10-Octadecenoic acid(E)-octadec-10-enoic acid10-Octadecenoic acid, (10E)-10E-octadecenoic acid3386-63-85684-82-2trans-10-octadecenoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
3386-63-8
Herb
HBIN000181HBIN030998
Npass
NPC171315NPC245424
Tcmid
115713136333222
Tcmsp
MOL010925
Sym Map
SMIT11889
Pub Chem
5282760
Tcmbank
TCMBANKIN056246TCMBANKIN060938
Etcm Ingredient
Isooleic acid
Itcmdb Generated
ITX-INGREDIENT-17B520E28D30ITX-INGREDIENT-E299CF97135A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.46096
Jx
3.0304
Jy
3.06957
Bic
0.56028
Cic
1.86096
Phi
15.9071
Sic
0.56941
Log D
5.412
Sc 0
20
Sc 1
19
Sc 2
19
Type
Other ingredients
Alog P
6.86
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/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8+
Mol Wt
282.4679999999999
Pmi X
13.1394
Energy
-0.18
Sc 3 C
1
Sc 3 P
17
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=O)[H]CCCCCCCC=CCCCCCCCCC(=O)O
Zagreb
76
Chi 3 C
0.40824
Chi 3 P
4.38502
Chi V 0
13.4096
Chi V 1
8.63822
Chi V 2
5.72802
Kappa 1
20
Kappa 2
17.0526
Kappa 3
19.0588
Mol Log P
6.108500000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.402
Chi 3 Ch
0
Dipole X
13.8406
Dipole Y
8.07136
Dipole Z
-0.00054
Iac Mean
1.12465
In Ch Ikey
QXJSBBXBKPUZAA-CMDGGOBGSA-N
Is Chiral
0
Ob Score
33.12833.1283648133.128365
Suppress
0
Tcm Name
榲桲;茴香;明党参;茴香茎叶
Chi V 3 C
0.06454
Chi V 3 P
3.65244
Es Sum D O
10.325
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
0.82234
Jurs Rncg
0.22368
Jurs Rncs
11.7918
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.17765
Jurs Sasa
599.745
Jurs Tasa
493.197
Jurs Tpsa
106.548
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
94.4815
Shadow Xz
74.9506
Shadow Yz
13.2737
Shadow Nu
7.57604
Tcm Name2
WEN PO;HUI XIANG;MING DANG SHEN;HUI XIANG JING YE
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4477.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
16.0221
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
8.509
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
4.683
Es Sum Dss C
-0.663
Es Sum S Ch3
2.256
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-519.558
Jurs Dpsa 3
58.5268
Jurs Fnsa 1
0.93314
Jurs Fnsa 2
-1.384
Jurs Fnsa 3
-0.09164
Jurs Fpsa 1
0.06685
Jurs Fpsa 2
0.01949
Jurs Fpsa 3
0.00594
Jurs Pnsa 1
559.652
Jurs Pnsa 2
-830.043
Jurs Pnsa 3
-54.9589
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
3.56796
Jurs Wnsa 1
335.648
Jurs Wnsa 2
-497.814
Jurs Wnsa 3
-32.9613
Jurs Wpsa 1
24.0458
Jurs Wpsa 3
2.13986
Num Pi Bonds
0
Tcm Name En
Common Quince;Fennel Fruit;Medicinal Changium;Fennel Stem and Leaf
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
16.553
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
6.86
Admet Ext Ppb
3.5875
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
4.54524
Shadow Xyfrac
0.69595
Shadow Xzfrac
0.85529
Shadow Yzfrac
0.74074
Strain Energy
1.56
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
25.7662
Shadow Ylength
5.26886
Shadow Zlength
3.401
Admet Bbb Level
4
Isomeric Smiles
CCCCCCC/C=C/CCCCCCCCC(=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
-1.05655
Admet Solubility
-4.996
Canonical Smiles
CCCCCCCC=CCCCCCCCCC(=O)O
Herb Alias Names
trans-10-octadecenoic acidIsooleic acid(E)-octadec-10-enoic acid(10E)-10-Octadecenoic acid3386-63-85684-82-2(E)-10-Octadecenoic acid10E-octadecenoic acid10-Octadecenoic acid, (10E)-
Minimized Energy
-1.74
Molecular Weight
282.260
Molecular Volume
273.71
Molecular Weight
282.46 g/mol282.461
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
-7.505
Admet Ext Hepatotoxic
-18.2489
Admet Unknown Alog P98
0
Molecular Surface Area
350.71
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
10.1226
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.791
Admet Ext Ppb Applicability#Mdpvalue
0.872909
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
7.24294
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000044
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.988225
Quantitative Estimate Of Drug Likeness（Qed）
0.291