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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24510
- Core Entity Id
- 30432
- Source Entity Count
- 1
- Preferred Name
- Licanic acid
- Name En
- Pubchem Id
- 5318988
- Smiles Canonical
- CCCCC=CC=CC=CCCCCC(=O)CCC(=O)O
- Molecular Formula
- C18H28O3
- Molecular Weight
- 292.4190
- Inchikey
- DTRGDWOPRCXRET-SUTYWZMXSA-N
- Inchi
- InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9+
- Isomeric Smiles
- CCCC/C=C/C=C/C=C/CCCCC(=O)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8395
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3900
- Polar Surface Area
- 54.3700
- Molecular Volume
- 264.4500
- Alogp
- 4.5480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Licanic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Licanic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
licanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9E,11E,13E)-4-Oxo-9,11,13-octadecatrienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9E,11E,13E)-4-Oxo-9,11,13-octadecatrienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9E,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9E,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxo-9,11,13-octadecatrienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxo-9,11,13-octadecatrienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
88V87V9QP9
Role
alias
Source
HERB_v2
Preferred
No
Name
88V87V9QP9
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,11,13-Octadecatrienoic acid, 4-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,11,13-Octadecatrienoic acid, 4-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,11,13-Octadecatrienoic acid, 4-oxo-, (9E,11E,13E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,11,13-Octadecatrienoic acid, 4-oxo-, (9E,11E,13E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Couepic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Couepic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-88V87V9QP9
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-88V87V9QP9
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Licanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Licanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
licanicacid
Role
alias
Source
TCMBank
Preferred
No
Name
一口可梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI KOU KE MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coco-pIum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9E,11E,13E)-4-Oxo-9,11,13-octadecatrienoic acid(9E,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid4-Oxo-9,11,13-octadecatrienoic acid88V87V9QP99,11,13-Octadecatrienoic acid, 4-oxo-9,11,13-Octadecatrienoic acid, 4-oxo-, (9E,11E,13E)-Couepic acidUNII-88V87V9QP9beta-Licanic acidlicanicacid一口可梅YI KOU KE MEICoco-pIum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033069
Tcmid
1274231428
Pub Chem
5318988
Tcmbank
TCMBANKIN027099TCMBANKIN056351
Itcmdb Generated
ITX-INGREDIENT-02219CCF1415
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2728
Jx
3.41775
Jy
3.4883
Bic
0.70476
Cic
1.11951
Phi
13.8679
Sic
0.74512
Log D
3.088
Sc 0
21
Sc 1
20
Sc 2
21
Alog P
4.548
Chi 0
15.7613
Chi 1
10.1639
Chi 2
7.75413
In Ch I
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9+
Mol Wt
292.4189999999999
Pmi X
18.785
Energy
0.76
Sc 3 C
2
Sc 3 P
19
Smiles
CCCCC=CC=CC=CCCCCC(=O)CCC(=O)O
Zagreb
82
Chi 3 C
0.69692
Chi 3 P
4.78729
Chi V 0
13.0918
Chi V 1
7.88278
Chi V 2
5.06162
Kappa 1
21
Kappa 2
16.3719
Kappa 3
17.9501
Mol Log P
4.839500000000004
Sc 3 Ch
0
Alog P Mr
90.276
Chi 3 Ch
0
Dipole X
16.4595
Dipole Y
8.64797
Dipole Z
-0.0006
Iac Mean
1.2388
In Ch Ikey
DTRGDWOPRCXRET-SUTYWZMXSA-N
Is Chiral
0
Tcm Name
一口可梅
Admet Bbb
0.375
Chi V 3 C
0.16661
Chi V 3 P
3.02395
Es Sum D O
21.635
Es Sum T N
0
E Adj Equ
193.859
E Adj Mag
226.477
Hba Count
2
Hbd Count
0
Iac Total
60.7013
Jurs Rasa
0.76641
Jurs Rncg
0.19969
Jurs Rncs
10.9122
Jurs Rpcg
0.57029
Jurs Rpcs
5.92289
Jurs Rpsa
0.23358
Jurs Sasa
603.171
Jurs Tasa
462.281
Jurs Tpsa
140.89
Num Atoms
21
Num Bonds
20
Num Rings
0
Shadow Xy
95.9856
Shadow Xz
74.1627
Shadow Yz
15.0069
Shadow Nu
7.49931
Tcm Name2
YI KOU KE MEI
V Adj Equ
193.516
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/4865.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
18.5931
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
8.462
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.52
Kappa 2 Am
14.9193
Kappa 3 Am
16.4662
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
2
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
12.41
Es Sum Dss C
-0.847
Es Sum S Ch3
2.186
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-414.78
Jurs Dpsa 3
66.8978
Jurs Fnsa 1
0.84383
Jurs Fnsa 2
-1.40185
Jurs Fnsa 3
-0.1023
Jurs Fpsa 1
0.15616
Jurs Fpsa 2
0.07081
Jurs Fpsa 3
0.00862
Jurs Pnsa 1
508.976
Jurs Pnsa 2
-845.552
Jurs Pnsa 3
-61.6985
Jurs Ppsa 1
94.1952
Jurs Ppsa 3
5.19935
Jurs Wnsa 1
306.999
Jurs Wnsa 2
-510.012
Jurs Wnsa 3
-37.2147
Jurs Wpsa 1
56.8158
Jurs Wpsa 3
3.1361
Num Pi Bonds
0
Tcm Name En
Coco-pIum
Admet Psa 2 D
55.417
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
6.984
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
3
Num H Donors
1
Admet Alog P98
4.548
Admet Ext Ppb
1.71374
Drug Likeness
0.39
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
2
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
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
0
Organic Count
21
Rad Of Gyration
5.79649
Shadow Xyfrac
0.63177
Shadow Xzfrac
0.85503
Shadow Yzfrac
0.74074
Strain Energy
2.66
Es Count Ss Ch2
9
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
292.204
Molecular Sasa
581.228
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.5042
Shadow Ylength
5.95709
Shadow Zlength
3.40086
Admet Bbb Level
1
Isomeric Smiles
CCCC/C=C/C=C/C=C/CCCCC(=O)CCC(=O)O
Molecular Savol
504.082
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06435
Admet Solubility
-3.321
Canonical Smiles
CCCCC=CC=CC=CCCCCC(=O)CCC(=O)O
Herb Alias Names
Couepic acidbeta-Licanic acid88V87V9QP94-Oxo-9,11,13-octadecatrienoic acid9,11,13-Octadecatrienoic acid, 4-oxo-UNII-88V87V9QP9(9E,11E,13E)-4-Oxo-9,11,13-octadecatrienoic acid(9E,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid9,11,13-Octadecatrienoic acid, 4-oxo-, (9E,11E,13E)-
Minimized Energy
-1.9
Molecular Volume
264.45
Molecular Weight
292.413
Num Macro Chains
0
Molecular Formula
C18H28O3
Molecular Formula
C18H28O3
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.322
Admet Ext Hepatotoxic
-7.46981
Admet Unknown Alog P98
0
Molecular Surface Area
349.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
9.95248
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1022
Admet Ext Ppb Applicability#Mdpvalue
0.915251
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
11.9393
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002362
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000207