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Herb: 5Ingredient: 1Target: 5Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26322
- Core Entity Id
- 32448
- Source Entity Count
- 1
- Preferred Name
- Methyl octadeca-8,11-dienoate
- Name En
- Pubchem Id
- 5319737
- Smiles Canonical
- CCCCCCC=CCC=CCCCCCCC(=O)OC
- Molecular Formula
- C19H34O2
- Molecular Weight
- 294.4790
- Inchikey
- IQTMIKSIMGHIIR-MVKOLZDDSA-N
- Inchi
- InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9,11-12H,3-7,10,13-18H2,1-2H3/b9-8+,12-11+
- Isomeric Smiles
- CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC
- Cas Id
- 56599-58-7
- Ob Score
- 41.9340
- Mol Logp
- 5.9729
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2240
- Polar Surface Area
- 26.3000
- Molecular Volume
- 284.3400
- Alogp
- 6.6410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Octadeca-8,11-Dienoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl octadeca-8,11-dienoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl octadeca-8,11-dienoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl octadeca-8,11-dienoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8E,11E)-octadeca-8,11-dienoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
8,11-Octadecadienoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
8,11-Octadecadienoic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,11-Octadecadienoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
IQTMIKSIMGHIIR-MVKOLZDDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
IQTMIKSIMGHIIR-MVKOLZDDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (8E,11E)-8,11-octadecadienoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (8E,11E)-8,11-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (8E,11E)-8,11-octadecadienoate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2272748
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2272748
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (8E,11E)-octadeca-8,11-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl octadeca-8,11-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
狭叶香蒲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA YE XIANG PU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrowleaf Cattail Pollen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8E,11E)-octadeca-8,11-dienoic acid methyl ester8,11-Octadecadienoic acid, methyl esterIQTMIKSIMGHIIR-MVKOLZDDSA-NMethyl (8E,11E)-8,11-octadecadienoateMethyl (8E,11E)-8,11-octadecadienoate #SCHEMBL2272748methyl (8E,11E)-octadeca-8,11-dienoate狭叶香蒲XIA YE XIANG PUNarrowleaf Cattail Pollen
Cross References
Trusted external identifiers retained for this final record.
Cas
56599-58-7
Herb
HBIN035335
Npass
NPC237612
Tcmid
14620
Tcmsp
MOL003103
Sym Map
SMIT05237
Pub Chem
5319737549040
Tcmbank
TCMBANKIN033588TCMBANKIN056626
Itcmdb Generated
ITX-INGREDIENT-E61B2E65473D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.8851
Jx
3.17014
Jy
3.23064
Bic
0.63779
Cic
1.50721
Phi
16.435
Sic
0.65685
Log D
6.641
Sc 0
21
Sc 1
20
Sc 2
20
Type
Other ingredients
Alog P
6.641
Chi 0
15.5982
Chi 1
10.3081
Chi 2
7.25184
In Ch I
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9,11-12H,3-7,10,13-18H2,1-2H3/b9-8+,12-11+
Mol Wt
294.479
Pmi X
13.2306
Cas Id
56599-58-7
Energy
0.22
Sc 3 C
1
Sc 3 P
19
Smiles
CCCCCCC=CCC=CCCCCCCC(=O)OC
Zagreb
80
Chi 3 C
0.28867
Chi 3 P
4.9974
Chi V 0
14.1112
Chi V 1
8.67681
Chi V 2
5.55686
Kappa 1
21
Kappa 2
18.05
Kappa 3
17.9501
Mol Log P
5.972900000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
93.287
Chi 3 Ch
0
Dipole X
16.8176
Dipole Y
9.53383
Dipole Z
-0.0004
Iac Mean
1.13255
In Ch Ikey
IQTMIKSIMGHIIR-MVKOLZDDSA-N
Is Chiral
0
Ob Score
41.93441.93435841.93435814
Suppress
0
Tcm Name
狭叶香蒲
Admet Bbb
1.484
Chi V 3 C
0.05892
Chi V 3 P
3.5592
Es Sum D O
10.905
Es Sum T N
0
E Adj Equ
187.598
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
62.2904
Jurs Rasa
0.89473
Jurs Rncg
0.21341
Jurs Rncs
5.07647
Jurs Rpcg
0.76743
Jurs Rpcs
6.85816
Jurs Rpsa
0.10526
Jurs Sasa
624.374
Jurs Tasa
558.65
Jurs Tpsa
65.7239
Num Atoms
21
Num Bonds
20
Num Rings
0
Shadow Xy
98.422
Shadow Xz
78.6803
Shadow Yz
13.0071
Shadow Nu
7.91664
Tcm Name2
XIA YE XIANG PU
V Adj Equ
193.516
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/5786.mol2
Reference
1402
Chi V 3 Ch
0
Dipole Mag
19.332
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
4.612
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.11
Kappa 2 Am
17.1623
Kappa 3 Am
17.0578
Num Hdonors
0
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
9.129
Es Sum Dss C
-0.087
Es Sum S Ch3
3.7
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-416.178
Jurs Dpsa 3
48.8003
Jurs Fnsa 1
0.83327
Jurs Fnsa 2
-1.2469
Jurs Fnsa 3
-0.06809
Jurs Fpsa 1
0.16672
Jurs Fpsa 2
0.05659
Jurs Fpsa 3
0.01007
Jurs Pnsa 1
520.276
Jurs Pnsa 2
-778.526
Jurs Pnsa 3
-42.5122
Jurs Ppsa 1
104.098
Jurs Ppsa 3
6.28809
Jurs Wnsa 1
324.847
Jurs Wnsa 2
-486.091
Jurs Wnsa 3
-26.5435
Jurs Wpsa 1
64.996
Jurs Wpsa 3
3.92612
Num Pi Bonds
0
Tcm Name En
Narrowleaf Cattail Pollen
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
13.904
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
0
Admet Alog P98
6.641
Admet Ext Ppb
0.707001
Drug Likeness
0.224
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
4
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
2
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
0
Organic Count
21
Rad Of Gyration
5.12316
Shadow Xyfrac
0.70013
Shadow Xzfrac
0.85925
Shadow Yzfrac
0.73251
Strain Energy
2.12
Es Count Ss Ch2
12
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
294.256
Molecular Sasa
613.645
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.9241
Shadow Ylength
5.22116
Shadow Zlength
3.40094
Admet Bbb Level
0
Isomeric Smiles
CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC
Molecular Savol
524.567
Molecule Weight
294.53
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.771361
Admet Solubility
-5.336
Canonical Smiles
CCCCCCC=CCC=CCCCCCCC(=O)OC
Herb Alias Names
8,11-Octadecadienoic acid, methyl esterSCHEMBL2272748IQTMIKSIMGHIIR-MVKOLZDDSA-NMethyl (8E,11E)-8,11-octadecadienoateMethyl (8E,11E)-8,11-octadecadienoate #
Minimized Energy
-1.9
Molecular Volume
284.34
Molecular Weight
294.47
Num Macro Chains
0
Molecular Formula
C19H34O2
Molecular Formula
C19H34O2
Num Rotatable Bonds
14
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
15
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.72
Admet Ext Hepatotoxic
-22.9152
Admet Unknown Alog P98
0
Molecular Surface Area
370.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.08
Admet Ext Ppb Applicability#Md
10.7139
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5687
Admet Ext Ppb Applicability#Mdpvalue
0.63458
Molecular Fractional Polar Surface Area
0.07
Admet Ext Hepatotoxic Applicability#Md
9.56705
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.20716