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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19597
- Core Entity Id
- 24965
- Source Entity Count
- 1
- Preferred Name
- Gadoleic acid
- Name En
- Pubchem Id
- 5282767
- Smiles Canonical
- CCCC/C=C\CCCC(C)=O.O
- Molecular Formula
- C20H38O2
- Molecular Weight
- 310.5220
- Inchikey
- LQJBNNIYVWPHFW-QXMHVHEDSA-N
- Inchi
- InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-
- Isomeric Smiles
- CCCCCCCCCC/C=C\CCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.8887
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.2340
- Polar Surface Area
- 48.5700
- Molecular Volume
- 185.2100
- Alogp
- 3.1040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gadoleic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gadoleic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gadoleic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gadoleic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
落花生油
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO HUA SHENG YOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peanut Oil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-9-Eicosenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-9-Eicosenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-icos-9-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-icos-9-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
29204-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
29204-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Eicosenoic acid, (9Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Eicosenoic acid, (9Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Eicosenoic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Eicosenoic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9Z-eicosenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9Z-eicosenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9c-Eicosensaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
9c-Eicosensaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Gondoleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Gondoleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-9-eicosenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-9-eicosenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
gadoleicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
落花生油LUO HUA SHENG YOUPeanut Oil(Z)-9-Eicosenoic acid(Z)-icos-9-enoic acid29204-02-29-Eicosenoic acid, (9Z)-9-Eicosenoic acid, (Z)-9Z-eicosenoic acid9c-EicosensaeureGondoleic acidcis-9-eicosenoic acidgadoleicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026979
Npass
NPC120649
Tcmid
332198044
Pub Chem
5282767
Tcmbank
TCMBANKIN040899
Etcm Ingredient
Gadoleic acid
Itcmdb Generated
ITX-INGREDIENT-391FCACEFD67
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
3.04712
Jy
3.08546
Bic
0.83367
Cic
0.5
Phi
8.08784
Sic
0.86052
Log D
3.104
Sc 0
12
Sc 1
11
Sc 2
11
Alog P
3.104
Chi 0
9.2342
Chi 1
5.77005
Chi 2
4.30384
In Ch I
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-
Mol Wt
310.522
Pmi X
27.3541
Energy
-0.4
Sc 3 C
1
Sc 3 P
9
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[H].O([H])[H]
Zagreb
44
Chi 3 C
0.40824
Chi 3 P
2.38502
Chi V 0
8.30558
Chi V 1
4.91461
Chi V 2
3.20787
Kappa 1
12
Kappa 2
9.0909
Kappa 3
11.1111
Mol Log P
6.888700000000007
Sc 3 Ch
0
Alog P Mr
55.745
Chi 3 Ch
0
Dipole X
4.02816
Dipole Y
-1.27688
Dipole Z
-0.00199
Iac Mean
1.10961
In Ch Ikey
LQJBNNIYVWPHFW-QXMHVHEDSA-N
Is Chiral
0
Tcm Name
落花生油
Admet Bbb
0.596
Chi V 3 C
0.14433
Chi V 3 P
1.79064
Es Sum D O
10.554
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
35.5077
Jurs Rasa
0.89578
Jurs Rncg
0.39129
Jurs Rncs
15.9317
Jurs Rpcg
0.9552
Jurs Rpcs
7.15188
Jurs Rpsa
0.10421
Jurs Sasa
390.687
Jurs Tasa
349.971
Jurs Tpsa
40.7155
Num Atoms
13
Num Bonds
11
Num Rings
0
Shadow Xy
57.3916
Shadow Xz
42.6193
Shadow Yz
15.8384
Shadow Nu
4.38996
Tcm Name2
LUO HUA SHENG YOU
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/3193.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.22569
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.41
Kappa 2 Am
8.50606
Kappa 3 Am
10.5289
Num Hdonors
1
Num Chains
3
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
4.418
Es Sum Dss C
0.302
Es Sum S Ch3
3.851
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-320.644
Jurs Dpsa 3
28.7741
Jurs Fnsa 1
0.91035
Jurs Fnsa 2
-0.69796
Jurs Fnsa 3
-0.07075
Jurs Fpsa 1
0.08964
Jurs Fpsa 2
0.01214
Jurs Fpsa 3
0.0029
Jurs Pnsa 1
355.666
Jurs Pnsa 2
-272.68
Jurs Pnsa 3
-27.6385
Jurs Ppsa 1
35.0213
Jurs Ppsa 3
1.13566
Jurs Wnsa 1
138.954
Jurs Wnsa 2
-106.533
Jurs Wnsa 3
-10.798
Jurs Wpsa 1
13.6824
Jurs Wpsa 3
0.44369
Num Pi Bonds
0
Tcm Name En
Peanut Oil
Admet Psa 2 D
17.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.538
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
3.311
Admet Ext Ppb
-1.10104
Drug Likeness
0.234
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
2
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
2
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.64869
Shadow Xyfrac
0.63311
Shadow Xzfrac
0.83851
Shadow Yzfrac
0.76702
Strain Energy
1
Es Count Ss Ch2
6
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
186.162
Molecular Sasa
418.762
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9375
Shadow Ylength
6.06856
Shadow Zlength
3.40264
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCC/C=C\CCCCCCCC(=O)O
Molecular Savol
361.95
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04526
Admet Solubility
-2.985
Canonical Smiles
CCCCCCCCCCC=CCCCCCCCC(=O)O
Herb Alias Names
cis-9-eicosenoic acid29204-02-29Z-eicosenoic acid9-Eicosenoic acid, (9Z)-(Z)-icos-9-enoic acidGondoleic acid9-Eicosenoic acid, (Z)-9c-Eicosensaeure(Z)-9-Eicosenoic acid
Minimized Energy
-1.4
Molecular Weight
310.290
Molecular Volume
185.21
Molecular Weight
186.291
Num Macro Chains
0
Molecular Formula
C20H38O2
Molecular Formula
C11H22O2
Molecular Formula
C20H38O2
Num Rotatable Bonds
17
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.684
Admet Ext Hepatotoxic
-7.01583
Admet Unknown Alog P98
0
Molecular Surface Area
252.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
48.57
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.103
Admet Ext Ppb Applicability#Md
9.39358
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4152
Admet Ext Ppb Applicability#Mdpvalue
0.984448
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
9.9738
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.061562
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.09523
Quantitative Estimate Of Drug Likeness（Qed）
0.234