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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48650
- Core Entity Id
- 91661
- Source Entity Count
- 1
- Preferred Name
- 9-hydroxy-(10E,12E)-octadecadienoic acid
- Name En
- Pubchem Id
- 40467936
- Smiles Canonical
- CCCCC/C=C/C=C/[C@H](O)CCCCCCCC(=O)O
- Molecular Formula
- C18H32O3
- Molecular Weight
- 296.4450
- Inchikey
- NPDSHTNEKLQQIJ-JZNRSSNOSA-N
- Inchi
- InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+/t17-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.3140
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 14
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 285.0300
- Alogp
- 5.3140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-hydroxy-(10E,12E)-octadecadienoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-hydroxy-(10E,12E)-octadecadienoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
薏苡仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Coix lachryma-jobi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
薏苡仁Coix lachryma-jobi4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029152
Etcm Ingredient
9-hydroxy-(10E,12E)-octadecadienoic acid
Itcmdb Generated
ITX-INGREDIENT-41023F18CBF0ITX-INGREDIENT-F6B855161D35
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.13487
Jx
3.34776
Jy
3.41925
Bic
0.693
Cic
1.25744
Phi
14.7741
Sic
0.71371
Log D
3.865
Sc 0
21
Sc 1
20
Sc 2
21
Alog P
5.314
Chi 0
15.7613
Chi 1
10.1639
Chi 2
7.75413
Pmi X
20.3284
Energy
1.27
Sc 3 C
2
Sc 3 P
19
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=O
Zagreb
82
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
4.77887
Chi V 0
13.4676
Chi V 1
8.39642
Chi V 2
5.57636
C Count
18
Kappa 1
21
Kappa 2
16.3719
Kappa 3
17.9501
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
90.033
Chi 3 Ch
0
Dipole X
13.9844
Dipole Y
7.37486
Dipole Z
0.57912
Iac Mean
1.20313
Is Chiral
0
Tcm Name
薏苡仁
Admet Bbb
0.556
Chi V 3 C
0.16995
Chi V 3 P
3.44533
Es Sum D O
10.33
Es Sum T N
0
E Adj Equ
193.859
E Adj Mag
226.477
Hba Count
1
Hbd Count
1
Iac Total
63.7662
Jurs Rasa
0.75973
Jurs Rncg
0.21668
Jurs Rncs
8.54379
Jurs Rpcg
0.70917
Jurs Rpcs
7.02264
Jurs Rpsa
0.24026
Jurs Sasa
608.474
Jurs Tasa
462.281
Jurs Tpsa
146.192
Num Atoms
21
Num Bonds
20
Num Rings
0
Shadow Xy
95.6182
Shadow Xz
79.1113
Shadow Yz
15.9449
Shadow Nu
6.25173
V Adj Equ
193.516
V Adj Mag
212.877
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/薏苡仁/structure/9-hydroxy-(10E,12E)-octadecadienoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
15.8204
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
18.272
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.07
Kappa 2 Am
15.4587
Kappa 3 Am
17.0177
Num Chains
3
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
7.954
Es Sum Dss C
-0.71
Es Sum S Ch3
2.2
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-504.134
Jurs Dpsa 3
72.1182
Jurs Fnsa 1
0.91426
Jurs Fnsa 2
-1.6414
Jurs Fnsa 3
-0.1112
Jurs Fpsa 1
0.08573
Jurs Fpsa 2
0.03121
Jurs Fpsa 3
0.00733
Jurs Pnsa 1
556.304
Jurs Pnsa 2
-998.748
Jurs Pnsa 3
-67.6575
Jurs Ppsa 1
52.1697
Jurs Ppsa 3
4.46068
Jurs Wnsa 1
338.496
Jurs Wnsa 2
-607.712
Jurs Wnsa 3
-41.1678
Jurs Wpsa 1
31.7439
Jurs Wpsa 3
2.71421
Num Pi Bonds
0
Tcm Name En
Coix lachryma-jobi
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.808
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.358
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
5.314
Admet Ext Ppb
2.53476
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 Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
21
Rad Of Gyration
5.13172
Shadow Xyfrac
0.68189
Shadow Xzfrac
0.75046
Shadow Yzfrac
0.71088
Strain Energy
2.27
Es Count Ss Ch2
11
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
296.235
Molecular Sasa
592.321
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.6717
Shadow Ylength
5.46221
Shadow Zlength
4.10633
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
1
Molecular Savol
508.15
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.54462
Admet Solubility
-3.393
Minimized Energy
-1
Molecular Weight
296.240
Molecular Volume
285.03
Molecular Weight
296.445
Num Macro Chains
0
Molecular Formula
C18H32O3
Molecular Formula
C18H32O3
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
14
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.339
Admet Ext Hepatotoxic
-17.4985
Admet Unknown Alog P98
0
Molecular Surface Area
357.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
11.5893
Fda Maximum Daily Dose (Fdamdd)
0.099
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9283
Admet Ext Ppb Applicability#Mdpvalue
0.213542
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
9.97572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000361
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.094842
Quantitative Estimate Of Drug Likeness（Qed）
0.355