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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10330
- Core Entity Id
- 14642
- Source Entity Count
- 1
- Preferred Name
- Alpha-eleostearic acid
- Name En
- Pubchem Id
- 5281115
- Smiles Canonical
- CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
- Molecular Formula
- C18H30O2
- Molecular Weight
- 278.4360
- Inchikey
- CUXYLFPMQMFGPL-WPOADVJFSA-N
- Inchi
- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-
- Isomeric Smiles
- CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
- Cas Id
- Ob Score
- 44.9024
- Mol Logp
- 5.6605
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3480
- Polar Surface Area
- 37.2900
- Molecular Volume
- 260.6700
- Alogp
- 5.9710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-eleostearic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-eleostearic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Eleostearic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桐油
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TONG YOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tung Oil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9Z,11E,13E)-octadeca-9,11,13-trienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9Z,11E,13E)-octadeca-9,11,13-trienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
506-23-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
506-23-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9,11,13-Octadecatrienoic acid, (E,Z,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,11,13-Octadecatrienoic acid, (E,Z,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
934U1Q8QHG
Role
alias
Source
itcmdb_public
Preferred
No
Name
934U1Q8QHG
Role
alias
Source
HERB_v2
Preferred
No
Name
9Z,11E,13E-octadecatrienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9Z,11E,13E-octadecatrienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-22367
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-22367
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-029-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-029-2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-934U1Q8QHG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-934U1Q8QHG
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-eleostearic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-eleostearic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桐油TONG YOUTung Oil(9Z,11E,13E)-octadeca-9,11,13-trienoic acid506-23-09,11,13-Octadecatrienoic acid, (E,Z,E)-934U1Q8QHG9Z,11E,13E-octadecatrienoic acidAI3-22367EINECS 208-029-2UNII-934U1Q8QHGcis-eleostearic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015503HBIN046977
Npass
NPC230705
Tcmid
309426747
Pub Chem
5281115
Tcmbank
TCMBANKIN015020TCMBANKIN060817
Itcmdb Generated
ITX-INGREDIENT-D0BF8DB076E2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.94643
Jx
3.25628
Jy
3.29714
Bic
0.65135
Cic
1.37548
Phi
14.9914
Sic
0.68174
Log D
4.522
Sc 0
20
Sc 1
19
Sc 2
19
Alog P
5.971
Chi 0
14.8911
Chi 1
9.77005
Chi 2
7.13226
In Ch I
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-
Mol Wt
278.4359999999999
Pmi X
91.6664
Energy
-0.25
Sc 3 C
1
Sc 3 P
17
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])=C([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]CCCCC=CC=CC=CCCCCCCCC(=O)O
Zagreb
76
Chi 3 C
0.40824
Chi 3 P
4.38502
Chi V 0
12.8906
Chi V 1
7.97155
Chi V 2
5.08361
Kappa 1
20
Kappa 2
17.0526
Kappa 3
19.0588
Mol Log P
5.660500000000005
Sc 3 Ch
0
Alog P Mr
89.635
Chi 3 Ch
0
Dipole X
14.6402
Dipole Y
-3.28789
Dipole Z
-0.00065
Iac Mean
1.15854
In Ch Ikey
CUXYLFPMQMFGPL-WPOADVJFSA-N
Is Chiral
0
Ob Score
44.902446
Tcm Name
桐油
Admet Bbb
1.088
Chi V 3 C
0.06454
Chi V 3 P
3.09127
Es Sum D O
10.312
Es Sum T N
0
E Adj Equ
175.251
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
57.9274
Jurs Rasa
0.81843
Jurs Rncg
0.2184
Jurs Rncs
11.6539
Jurs Rpcg
0.88513
Jurs Rpcs
8.97889
Jurs Rpsa
0.18156
Jurs Sasa
584.61
Jurs Tasa
478.463
Jurs Tpsa
106.147
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
94.0423
Shadow Xz
67.7681
Shadow Yz
22.772
Shadow Nu
6.87258
Tcm Name2
TONG YOU
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/2690.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
15.0048
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
8.496
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.85
Kappa 2 Am
15.906
Kappa 3 Am
17.9131
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
12.794
Es Sum Dss C
-0.678
Es Sum S Ch3
2.206
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-504.907
Jurs Dpsa 3
58.9171
Jurs Fnsa 1
0.93183
Jurs Fnsa 2
-1.41545
Jurs Fnsa 3
-0.0946
Jurs Fpsa 1
0.06816
Jurs Fpsa 2
0.01988
Jurs Fpsa 3
0.00618
Jurs Pnsa 1
544.759
Jurs Pnsa 2
-827.485
Jurs Pnsa 3
-55.3029
Jurs Ppsa 1
39.8518
Jurs Ppsa 3
3.61413
Jurs Wnsa 1
318.472
Jurs Wnsa 2
-483.756
Jurs Wnsa 3
-32.3307
Jurs Wpsa 1
23.2978
Jurs Wpsa 3
2.11285
Num Pi Bonds
0
Tcm Name En
Tung Oil
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
10.532
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
5.971
Admet Ext Ppb
4.23182
Drug Likeness
0.348
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
6
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
30
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
5.11592
Shadow Xyfrac
0.47823
Shadow Xzfrac
0.8528
Shadow Yzfrac
0.79586
Strain Energy
1.58
Es Count Ss Ch2
10
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
278.225
Molecular Sasa
580.634
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.3695
Shadow Ylength
8.41459
Shadow Zlength
3.40038
Admet Bbb Level
0
Isomeric Smiles
CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
Molecular Savol
500.595
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.53094
Admet Solubility
-4.41
Canonical Smiles
CCCCC=CC=CC=CCCCCCCCC(=O)O
Herb Alias Names
506-23-0(9Z,11E,13E)-octadeca-9,11,13-trienoic acidUNII-934U1Q8QHGcis-eleostearic acid934U1Q8QHG9,11,13-Octadecatrienoic acid, (E,Z,E)-9Z,11E,13E-octadecatrienoic acidEINECS 208-029-2AI3-22367
Minimized Energy
-1.83
Molecular Volume
260.67
Molecular Weight
278.4 g/mol278.43
Num Macro Chains
0
Molecular Formula
C18H30O2
Molecular Formula
C18H30O2
Num Rotatable Bonds
13
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
13
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.185
Admet Ext Hepatotoxic
-17.2679
Admet Unknown Alog P98
0
Molecular Surface Area
342.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.136
Admet Ext Ppb Applicability#Md
10.2322
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3491
Admet Ext Ppb Applicability#Mdpvalue
0.839125
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
8.31674
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001367
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.782497