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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14627
- Core Entity Id
- 19423
- Source Entity Count
- 1
- Preferred Name
- Cis-4-tetradecenoic acid
- Name En
- Pubchem Id
- 5312399
- Smiles Canonical
- CCCCCCCCC/C=C\CCC(=O)O
- Molecular Formula
- C14H26O2
- Molecular Weight
- 226.3600
- Inchikey
- CUVLOCDGQCUQSI-KHPPLWFESA-N
- Inchi
- InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-11H,2-9,12-13H2,1H3,(H,15,16)/b11-10-
- Isomeric Smiles
- CCCCCCCCC/C=C\CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5481
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4140
- Polar Surface Area
- 37.2900
- Molecular Volume
- 215.0600
- Alogp
- 5.0360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-4-Tetradecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-4-tetradecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-4-tetradecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-4-Tetradecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-4-Tetradecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枕材;柘藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHEN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pungent Litse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-4-Tetradecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-4-Tetradecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-tetradec-4-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-tetradec-4-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Tetradecenoic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Tetradecenoic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4Z-tetradecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4Z-tetradecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
63KG6H8BKZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
63KG6H8BKZ
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradec-4-enoic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradec-4-enoic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsuduic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsuduic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tsuzuic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsuzuic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-63KG6H8BKZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-63KG6H8BKZ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枕材;柘藤ZHEN CAIPungent Litse(Z)-4-Tetradecenoic acid(Z)-tetradec-4-enoic acid4-Tetradecenoic acid, (Z)-4Z-tetradecenoic acid63KG6H8BKZTetradec-4-enoic acid, (Z)-Tsuduic acidTsuzuic acidUNII-63KG6H8BKZ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020786HBIN047289
Npass
NPC256696
Tcmid
210282102932012
Sym Map
SMIT19489
Pub Chem
5312399
Tcmbank
TCMBANKIN053410TCMBANKIN060993
Etcm Ingredient
cis-4-Tetradecenoic acid
Itcmdb Generated
ITX-INGREDIENT-42D4240EF03AITX-INGREDIENT-FC23302868D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78063
Jx
3.01318
Jy
3.06564
Bic
0.68028
Cic
1.21936
Phi
11.9498
Sic
0.69515
Log D
3.587
Sc 0
16
Sc 1
15
Sc 2
15
Type
Other ingredients
Alog P
5.036
Chi 0
12.0626
Chi 1
7.77005
Chi 2
5.71805
In Ch I
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-11H,2-9,12-13H2,1H3,(H,15,16)/b11-10-
Mol Wt
226.36
Pmi X
67.2804
Energy
0.11
Sc 3 C
1
Sc 3 P
13
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([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]
Zagreb
60
Chi 3 C
0.40824
Chi 3 P
3.38502
Chi V 0
10.5812
Chi V 1
6.63822
Chi V 2
4.31381
Kappa 1
16
Kappa 2
13.0667
Kappa 3
15.0769
Mol Log P
4.548100000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.998
Chi 3 Ch
0
Dipole X
9.22056
Dipole Y
1.29055
Dipole Z
-0.00026
Iac Mean
1.16578
In Ch Ikey
CUVLOCDGQCUQSI-KHPPLWFESA-N
Is Chiral
0
Suppress
0
Tcm Name
枕材;柘藤
Admet Bbb
0.799
Chi V 3 C
0.06454
Chi V 3 P
2.66588
Es Sum D O
10.225
Es Sum T N
0
E Adj Equ
127.465
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
48.9629
Jurs Rasa
0.7802
Jurs Rncg
0.26046
Jurs Rncs
14.1213
Jurs Rpcg
0.87492
Jurs Rpcs
9.50923
Jurs Rpsa
0.21979
Jurs Sasa
488.187
Jurs Tasa
380.887
Jurs Tpsa
107.3
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
75.8973
Shadow Xz
55.0724
Shadow Yz
19.3669
Shadow Nu
5.64901
Tcm Name2
ZHEN CAI
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/8274.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
9.31044
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
8.423
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.37
Kappa 2 Am
12.4396
Kappa 3 Am
14.4508
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
4.111
Es Sum Dss C
-0.708
Es Sum S Ch3
2.238
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-407.517
Jurs Dpsa 3
53.9197
Jurs Fnsa 1
0.91737
Jurs Fnsa 2
-1.16846
Jurs Fnsa 3
-0.10247
Jurs Fpsa 1
0.08262
Jurs Fpsa 2
0.0244
Jurs Fpsa 3
0.00798
Jurs Pnsa 1
447.852
Jurs Pnsa 2
-570.423
Jurs Pnsa 3
-50.0215
Jurs Ppsa 1
40.3349
Jurs Ppsa 3
3.89815
Jurs Wnsa 1
218.636
Jurs Wnsa 2
-278.473
Jurs Wnsa 3
-24.4199
Jurs Wpsa 1
19.691
Jurs Wpsa 3
1.90303
Num Pi Bonds
0
Tcm Name En
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
11.376
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
5.036
Admet Ext Ppb
2.50646
Drug Likeness
0.414
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
26
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
3.54021
Shadow Xyfrac
0.54165
Shadow Xzfrac
0.84306
Shadow Yzfrac
0.78078
Strain Energy
1.59
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
226.193
Molecular Sasa
494.435
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.2098
Shadow Ylength
7.29426
Shadow Zlength
3.40054
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCC/C=C\CCC(=O)O
Molecular Savol
423.12
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.62646
Admet Solubility
-3.745
Canonical Smiles
CCCCCCCCCC=CCCC(=O)O
Herb Alias Names
Tsuzuic acid4Z-tetradecenoic acid(Z)-4-Tetradecenoic acid63KG6H8BKZ4-Tetradecenoic acid, (Z)-Tetradec-4-enoic acid, (Z)-Tsuduic acid(Z)-tetradec-4-enoic acidUNII-63KG6H8BKZ
Minimized Energy
-1.48
Molecular Weight
226.190
Molecular Volume
215.06
Molecular Weight
226.355
Num Macro Chains
0
Molecular Formula
C14H26O2
Molecular Formula
C14H26O2
Molecular Formula
C14H26O2
Num Rotatable Bonds
11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
11
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.435
Admet Ext Hepatotoxic
-13.723
Admet Unknown Alog P98
0
Molecular Surface Area
281.04
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
0.159
Admet Ext Ppb Applicability#Md
8.98534
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9503
Admet Ext Ppb Applicability#Mdpvalue
0.996946
Molecular Fractional Polar Surface Area
0.132
Admet Ext Hepatotoxic Applicability#Md
9.6036
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003281
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.194587
Quantitative Estimate Of Drug Likeness（Qed）
0.414