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Herb: 12Ingredient: 1Target: 5Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14623
- Core Entity Id
- 19418
- Source Entity Count
- 1
- Preferred Name
- Linderic acid
- Name En
- Pubchem Id
- 5282730
- Smiles Canonical
- CCCCCCC/C=C\CCC(=O)O
- Molecular Formula
- C12H22O2
- Molecular Weight
- 198.3060
- Inchikey
- GCORITRBZMICMI-HJWRWDBZSA-N
- Inchi
- InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-9H,2-7,10-11H2,1H3,(H,13,14)/b9-8-
- Isomeric Smiles
- CCCCCCC/C=C\CCC(=O)O
- Cas Id
- Ob Score
- 30.6055
- Mol Logp
- 3.7679
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4520
- Polar Surface Area
- 37.2900
- Molecular Volume
- 184.8700
- Alogp
- 4.1230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-4-Dodecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-4-dodecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-4-dodecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linderic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linderic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linderic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linderic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-4-Dodecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
linderic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枕材
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Aucklandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4Z)-Dodecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4Z)-Dodecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-4-Dodecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-4-Dodecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-dodec-4-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-dodec-4-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
12:1(N-8)
Role
alias
Source
itcmdb_public
Preferred
No
Name
12:1(N-8)
Role
alias
Source
HERB_v2
Preferred
No
Name
18013PJU2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
18013PJU2H
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Dodecenoic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Dodecenoic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7089-43-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7089-43-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-18013PJU2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-18013PJU2H
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-Dodecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-4-Dodecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cis-4-Dodecenoic Acid木香枕材MU XIANGCommon Aucklandia (Costustoot)(4Z)-Dodecenoic acid(Z)-4-Dodecenoic acid(Z)-dodec-4-enoic acid12:1(N-8)18013PJU2H4-Dodecenoic acid, (Z)-7089-43-2UNII-18013PJU2H
Cross References
Trusted external identifiers retained for this final record.
Cas
505-92-0
Herb
HBIN020780HBIN033311
Npass
NPC180436NPC38105
Tcmid
1286724192309266542
Tcmsp
MOL010912
Sym Map
SMIT02042SMIT02602SMIT11878SMIT19177
Tcm Id
2946
Pub Chem
52827305316956
Tcmbank
TCMBANKIN053409TCMBANKIN054377TCMBANKIN060937
Etcm Ingredient
Linderic acid
Itcmdb Generated
ITX-INGREDIENT-23CF6E28D8E8ITX-INGREDIENT-43390825320DITX-INGREDIENT-43AB5CAF18A3ITX-INGREDIENT-C65F7134622E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95021
Jx
3.02086
Jy
3.08292
Bic
0.75513
Cic
0.85714
Phi
9.98055
Sic
0.77487
Log D
2.674
Sc 0
14
Sc 1
13
Sc 2
13
Type
Other ingredients
Alog P
4.123
Chi 0
10.6484
Chi 1
6.77005
Chi 2
5.01094
In Ch I
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-9H,2-7,10-11H2,1H3,(H,13,14)/b9-8-
Mol Wt
198.306
Pmi X
10.304455.3191
Energy
0.330.5
Sc 3 C
1
Sc 3 P
11
Smiles
C([H])(/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])/C([H])([H])C([H])([H])C(=O)O[H]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([H])\C([H])([H])C([H])([H])C(=O)O[H]CCCCCCCC=CCCC(=O)O
Zagreb
52
Chi 3 C
0.40824
Chi 3 P
2.88502
Chi V 0
9.16701
Chi V 1
5.63822
Chi V 2
3.6067
Kappa 1
14
Kappa 2
11.0769
Kappa 3
13.0909
Mol Log P
3.767900000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
59.796
Chi 3 Ch
0
Dipole X
6.762337.0033
Dipole Y
0.564743.8812
Dipole Z
-0.000070.00026
Iac Mean
1.19417
In Ch Ikey
GCORITRBZMICMI-HJWRWDBZSA-N
Is Chiral
0
Ob Score
30.60553672
Suppress
01
Tcm Name
木香枕材
Admet Bbb
0.517
Chi V 3 C
0.06454
Chi V 3 P
2.16588
Es Sum D O
10.172
Es Sum T N
0
E Adj Equ
104.676
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
42.9903
Jurs Rasa
0.756250.7586
Jurs Rncg
0.28425
Jurs Rncs
14.984815.4112
Jurs Rpcg
0.87492
Jurs Rpcs
8.663979.29791
Jurs Rpsa
0.241390.24374
Jurs Sasa
436.582438.729
Jurs Tasa
330.166332.823
Jurs Tpsa
105.906106.416
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
65.501365.8728
Shadow Xz
47.733451.973
Shadow Yz
12.990818.5238
Shadow Nu
4.929465.33804
Tcm Name2
MU XIANGZHEN CAI
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/2605.mol2/TCM_database/2003_3d_all/4922.mol2
Reference
26
Chi V 3 Ch
0
Dipole Mag
7.026047.79698
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
8.379
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.37
Kappa 2 Am
10.4508
Kappa 3 Am
12.4664
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
4.086
Es Sum Dss C
-0.711
Es Sum S Ch3
2.214
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-357.362-359.025
Jurs Dpsa 3
50.134750.9766
Jurs Fnsa 1
0.909160.90927
Jurs Fnsa 2
-1.06108-1.0612
Jurs Fnsa 3
-0.10592-0.10802
Jurs Fpsa 1
0.090720.09083
Jurs Fpsa 2
0.02680.02683
Jurs Fpsa 3
0.008350.00874
Jurs Pnsa 1
396.972398.877
Jurs Pnsa 2
-463.299-465.522
Jurs Pnsa 3
-46.4684-47.1587
Jurs Ppsa 1
39.610339.8518
Jurs Ppsa 3
3.666293.81787
Jurs Wnsa 1
173.311174.999
Jurs Wnsa 2
-202.268-204.238
Jurs Wnsa 3
-20.387-20.5887
Jurs Wpsa 1
17.293117.4841
Jurs Wpsa 3
1.60851.66681
Num Pi Bonds
0
Tcm Name En
Common Aucklandia (Costustoot)Pungent Litse
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
8.525
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
4.123
Admet Ext Ppb
0.532722
Drug Likeness
0.452
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
22
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
2.978843.01721
Shadow Xyfrac
0.558860.6919
Shadow Xzfrac
0.83730.84188
Shadow Yzfrac
0.732510.77469
Strain Energy
1.571.6
Es Count Ss Ch2
8
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
198.162
Molecular Sasa
444.876
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.763718.1533
Shadow Ylength
5.214967.03122
Shadow Zlength
3.400713.40073
Admet Bbb Level
1
Isomeric Smiles
CCCCCCC/C=C\CCC(=O)O
Molecular Savol
382.097
Molecule Weight
198.34
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.40693
Admet Solubility
-3.071
Canonical Smiles
CCCCCCCC=CCCC(=O)O
Herb Alias Names
Linderic acid(Z)-dodec-4-enoic acid7089-43-24-Dodecenoic acid, (Z)-(4Z)-Dodecenoic acid(Z)-4-Dodecenoic acidUNII-18013PJU2H18013PJU2H12:1(N-8)
Minimized Energy
-1.07-1.27
Molecular Weight
198.160
Molecular Volume
184.87186.59
Molecular Weight
198.3 g/mol198.302
Molecule Formula
C12H22O2
Num Macro Chains
0
Molecular Formula
C12H22O2
Molecular Formula
C12H22O2
Molecular Formula
C12H22O2
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2042.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
9
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.352
Admet Ext Hepatotoxic
-11.4689
Admet Unknown Alog P98
0
Molecular Surface Area
246.21
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.177
Admet Ext Ppb Applicability#Md
8.62543
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2613
Admet Ext Ppb Applicability#Mdpvalue
0.999462
Molecular Fractional Polar Surface Area
0.151
Admet Ext Hepatotoxic Applicability#Md
9.61359
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013464
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.19124
Quantitative Estimate Of Drug Likeness（Qed）
0.452