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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29839
- Core Entity Id
- 36349
- Source Entity Count
- 1
- Preferred Name
- Physeteric acid
- Name En
- Pubchem Id
- 5312400
- Smiles Canonical
- CCCCCCCCC=CCCCC(=O)O
- Molecular Formula
- C14H26O2
- Molecular Weight
- 226.3600
- Inchikey
- AFGUVBVUFZMJMX-KTKRTIGZSA-N
- Inchi
- InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-10H,2-8,11-13H2,1H3,(H,15,16)/b10-9-
- Isomeric Smiles
- CCCCCCCC/C=C\CCCC(=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
- 216.4300
- Alogp
- 5.0360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Physeteric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Physeteric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Physeteric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physeteric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Physeteric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5Z)-5-Tetradecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(5Z)-5-Tetradecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-5-Tetradecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-5-Tetradecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-tetradec-5-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-tetradec-5-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
0V30VR06B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
0V30VR06B1
Role
alias
Source
HERB_v2
Preferred
No
Name
14:1(N-9)
Role
alias
Source
itcmdb_public
Preferred
No
Name
14:1(N-9)
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Tetradecenoic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Tetradecenoic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5684-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5684-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5Z-tetradecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5Z-tetradecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CIS-5-TETRADECENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
CIS-5-TETRADECENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
细小裸藻;槟榔;龙涎香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIAO LUO ZAO;BING LANG;LONG XIAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BetenutpaIm;Ammbergris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5Z)-5-Tetradecenoic acid(Z)-5-Tetradecenoic acid(Z)-tetradec-5-enoic acid0V30VR06B114:1(N-9)5-Tetradecenoic acid, (Z)-5684-70-85Z-tetradecenoic acidCIS-5-TETRADECENOIC ACID细小裸藻;槟榔;龙涎香XI XIAO LUO ZAO;BING LANG;LONG XIAN XIANGBetenutpaIm;Ammbergris
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039770
Npass
NPC32319
Tcmid
21030
Sym Map
SMIT26126
Pub Chem
5312400
Tcmbank
TCMBANKIN012949TCMBANKIN052878
Itcmdb Generated
ITX-INGREDIENT-263CECBBD239ITX-INGREDIENT-E04B21D8C03E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78063
Jx
3.02521
Jy
3.07739
Bic
0.68028
Cic
1.21936
Phi
11.9498
Sic
0.69515
Log D
3.595
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/h9-10H,2-8,11-13H2,1H3,(H,15,16)/b10-9-
Mol Wt
226.36
Pmi X
64.5962
Energy
0.11
Sc 3 C
1
Sc 3 P
13
Smiles
CCCCCCCCC=CCCCC(=O)O
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
v2
Alog P Mr
68.998
Chi 3 Ch
0
Dipole X
9.27373
Dipole Y
-0.00979
Dipole Z
-0.0007
Iac Mean
1.16578
In Ch Ikey
AFGUVBVUFZMJMX-KTKRTIGZSA-N
Is Chiral
0
Suppress
0
Tcm Name
细小裸藻;槟榔;龙涎香
Admet Bbb
0.799
Chi V 3 C
0.06454
Chi V 3 P
2.65244
Es Sum D O
10.235
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
0.78375
Jurs Rncg
0.26117
Jurs Rncs
13.8801
Jurs Rpcg
0.88424
Jurs Rpcs
8.9699
Jurs Rpsa
0.21624
Jurs Sasa
486.901
Jurs Tasa
381.611
Jurs Tpsa
105.29
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
75.9142
Shadow Xz
54.612
Shadow Yz
19.4936
Shadow Nu
5.59016
Tcm Name2
XI XIAO LUO ZAO;BING LANG;LONG XIAN XIANG
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/8276.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
9.27374
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
8.432
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
4.316
Es Sum Dss C
-0.691
Es Sum S Ch3
2.235
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-407.681
Jurs Dpsa 3
53.0732
Jurs Fnsa 1
0.91864
Jurs Fnsa 2
-1.16691
Jurs Fnsa 3
-0.10158
Jurs Fpsa 1
0.08135
Jurs Fpsa 2
0.02375
Jurs Fpsa 3
0.00742
Jurs Pnsa 1
447.291
Jurs Pnsa 2
-568.167
Jurs Pnsa 3
-49.4584
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
3.61481
Jurs Wnsa 1
217.787
Jurs Wnsa 2
-276.641
Jurs Wnsa 3
-24.0813
Jurs Wpsa 1
19.2863
Jurs Wpsa 3
1.76005
Num Pi Bonds
0
Tcm Name En
BetenutpaIm;Ammbergris
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
11.136
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
2.26926
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
3.41683
Shadow Xyfrac
0.54391
Shadow Xzfrac
0.8449
Shadow Yzfrac
0.78078
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
226.193
Molecular Sasa
494.435
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.0087
Shadow Ylength
7.34238
Shadow Zlength
3.40037
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCC/C=C\CCCC(=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
-1.23474
Admet Solubility
-3.745
Canonical Smiles
CCCCCCCCC=CCCCC(=O)O
Herb Alias Names
5Z-tetradecenoic acid(Z)-5-Tetradecenoic acidCIS-5-TETRADECENOIC ACID5684-70-8(Z)-tetradec-5-enoic acid(5Z)-5-Tetradecenoic acid5-Tetradecenoic acid, (Z)-0V30VR06B114:1(N-9)
Minimized Energy
-1.47
Molecular Volume
216.43
Molecular Weight
226.35 g/mol
Num Macro Chains
0
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
-5.387
Admet Ext Hepatotoxic
-13.2048
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
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
6.90422
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003281
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997086