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Herb: 1Ingredient: 1Target: 13Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 891
- Core Entity Id
- 4185
- Source Entity Count
- 1
- Preferred Name
- 2,4-octadecadienoic acid
- Name En
- Pubchem Id
- 5312457
- Smiles Canonical
- CCCCCCCCCCCCCC=CC=CC(=O)O
- Molecular Formula
- C18H32O2
- Molecular Weight
- 280.4520
- Inchikey
- ADHNUPOJJCKWRT-JLXBFWJWSA-N
- Inchi
- InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
- Isomeric Smiles
- CCCCCCCCCCCCC/C=C/C=C/C(=O)O
- Cas Id
- 121250-47-3
- Ob Score
- 39.2356
- Mol Logp
- 5.8845
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2450
- Polar Surface Area
- 37.2900
- Molecular Volume
- 265.8200
- Alogp
- 6.8370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Octadecadienoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4-Octadecadienoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-octadecadienoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-octadecadienoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-octadecadienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-octadecadienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,4E)-2,4-Octadecadienoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-2,4-Octadecadienoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-octadeca-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-octadeca-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
28779-40-0
Role
alias
Source
HERB_v2
Preferred
No
Name
28779-40-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
59404-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
59404-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C18:2n-14,16
Role
alias
Source
itcmdb_public
Preferred
No
Name
C18:2n-14,16
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecadienoic acid, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecadienoic acid, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL135345
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL135345
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecadienoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
９,１１-octadecadienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
沙菀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA WAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E)-2,4-Octadecadienoicacid(2E,4E)-octadeca-2,4-dienoic acid28779-40-059404-49-8C18:2n-14,16Octadecadienoic acid, (E,E)-SCHEMBL135345octadecadienoateoctadecadienoic acid９,１１-octadecadienoic acid沙菀子SHA WAN ZI13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
121250-47-3
Herb
HBIN004488HBIN037732HBIN037733
Npass
NPC12050
Tcmid
2746342289
Tcmsp
MOL012937
Sym Map
SMIT13654SMIT25782SMIT27687
Pub Chem
5312457
Tcmbank
TCMBANKIN061039TCMBANKIN014936TCMBANKIN036009
Etcm Ingredient
2,4-octadecadienoic acidoctadecadienoic acid
Itcmdb Generated
ITX-INGREDIENT-839E3E782D75ITX-INGREDIENT-80B06C1B16B8ITX-INGREDIENT-84C03A2AF89BITX-INGREDIENT-C65D0B006A8DITX-INGREDIENT-F904DAB545A1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.56096
Jx
3.08041
Jy
3.12253
Bic
0.57428
Cic
1.76096
Phi
15.4459
Sic
0.59255
Log D
5.385
Sc 0
20
Sc 1
19
Sc 2
19
Type
Other ingredients
Alog P
6.837
Chi 0
14.8911
Chi 1
9.77005
Chi 2
7.13226
In Ch I
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
Mol Wt
280.452
Pmi X
14.5392
Cas Id
121250-47-3
Energy
0.05
Sc 3 C
1
Sc 3 P
17
Smiles
CCCCCCCCCCCCCC=CC=CC(=O)O
Zagreb
76
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
4.38502
Chi V 0
13.1501
Chi V 1
8.33176
Chi V 2
5.44971
C Count
18
Kappa 1
20
Kappa 2
17.0526
Kappa 3
19.0588
Mol Log P
5.884500000000006
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
88.57
Chi 3 Ch
0
Dipole X
-13.5034
Dipole Y
-8.26302
Dipole Z
-0.0003
Iac Mean
1.14161
In Ch Ikey
ADHNUPOJJCKWRT-JLXBFWJWSA-N
Is Chiral
0
Ob Score
39.23557339.2355730539.236
Suppress
0
Tcm Name
沙菀子
Chi V 3 C
0.0527
Chi V 3 P
3.46034
Es Sum D O
10.212
Es Sum T N
0
E Adj Equ
175.251
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
59.3642
Jurs Rasa
0.81832
Jurs Rncg
0.22142
Jurs Rncs
11.9099
Jurs Rpcg
0.96469
Jurs Rpcs
9.55301
Jurs Rpsa
0.18167
Jurs Sasa
599.445
Jurs Tasa
490.54
Jurs Tpsa
108.906
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
93.7969
Shadow Xz
74.6451
Shadow Yz
13.481
Shadow Nu
7.54554
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/octadecadienoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
15.8309
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
8.396
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.11
Kappa 2 Am
16.1652
Kappa 3 Am
18.1721
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
6.62
Es Sum Dss C
-0.885
Es Sum S Ch3
2.261
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-525.538
Jurs Dpsa 3
58.6925
Jurs Fnsa 1
0.93835
Jurs Fnsa 2
-1.39143
Jurs Fnsa 3
-0.09278
Jurs Fpsa 1
0.06164
Jurs Fpsa 2
0.01806
Jurs Fpsa 3
0.00513
Jurs Pnsa 1
562.492
Jurs Pnsa 2
-834.084
Jurs Pnsa 3
-55.6135
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
3.07903
Jurs Wnsa 1
337.183
Jurs Wnsa 2
-499.988
Jurs Wnsa 3
-33.3372
Jurs Wpsa 1
22.1516
Jurs Wpsa 3
1.84571
Num Pi Bonds
0
Tcm Name En
SHA WAN ZI
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
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
16.06
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
6.837
Admet Ext Ppb
2.91861
Drug Likeness
0.245
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
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
32
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
6.04144
Shadow Xyfrac
0.68303
Shadow Xzfrac
0.85529
Shadow Yzfrac
0.74074
Strain Energy
1.66
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
280.24
Molecular Sasa
587.094
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.6618
Shadow Ylength
5.3513
Shadow Zlength
3.40092
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCC/C=C/C=C/C(=O)O
Molecular Savol
502.881
Molecule Weight
280.5
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.360121
Admet Solubility
-5.076
Canonical Smiles
CCCCCCCCCCCCCC=CC=CC(=O)O
Herb Alias Names
octadecadienoic acid(2E,4E)-octadeca-2,4-dienoic acidoctadecadienoateOctadecadienoic acid, (E,E)-59404-49-8C18:2n-14,1628779-40-0(2E,4E)-2,4-OctadecadienoicacidSCHEMBL135345
Minimized Energy
-1.61
Molecular Weight
280.240
Molecular Volume
265.82
Molecular Weight
280.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.861
Admet Ext Hepatotoxic
-18.0413
Admet Unknown Alog P98
0
Molecular Surface Area
346.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
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
0.134
Admet Ext Ppb Applicability#Md
11.5027
Fda Maximum Daily Dose (Fdamdd)
0.890
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2172
Admet Ext Ppb Applicability#Mdpvalue
0.247112
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
9.96652
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000181
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.096714
Quantitative Estimate Of Drug Likeness（Qed）
0.318