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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16361
- Core Entity Id
- 21356
- Source Entity Count
- 1
- Preferred Name
- Decen-4-oic acid
- Name En
- Pubchem Id
- 16061106
- Smiles Canonical
- CCCCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
- Molecular Formula
- C22H36O5
- Molecular Weight
- 380.5250
- Inchikey
- NXMMZTNQIJBMBC-QKIVIXBWSA-N
- Inchi
- InChI=1S/C22H36O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
- Isomeric Smiles
- CCCCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0313
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3120
- Polar Surface Area
- 37.2900
- Molecular Volume
- 157.0900
- Alogp
- 3.2110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decen-4-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decen-4-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decen-4-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
decen-4-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
.omega.-Bishomo-PGE2
Role
alias
Source
HERB_v2
Preferred
No
Name
.omega.-Bishomo-PGE2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl Prostaglandin E2
Role
alias
Source
HERB_v2
Preferred
No
Name
20-ethyl Prostaglandin E2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-PGE2
Role
alias
Source
HERB_v2
Preferred
No
Name
20-ethyl-PGE2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20a,20b-dihomo-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
20a,20b-dihomo-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
37492-24-3
Role
alias
Source
HERB_v2
Preferred
No
Name
37492-24-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23353173
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23353173
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.omega.-Bishomo-PGE220-ethyl Prostaglandin E220-ethyl-PGE220a,20b-dihomo-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid37492-24-3SCHEMBL23353173
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022912
Tcmid
25959
Pub Chem
16061106
Tcmbank
TCMBANKIN038886
Etcm Ingredient
Decen-4-oic acid
Itcmdb Generated
ITX-INGREDIENT-00A6597951FF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
3.03016
Jy
3.10583
Bic
0.83367
Cic
0.5
Phi
8.02194
Sic
0.86052
Log D
1.762
Sc 0
12
Sc 1
11
Sc 2
11
Alog P
3.211
Chi 0
9.2342
Chi 1
5.77005
Chi 2
4.30384
In Ch I
InChI=1S/C22H36O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
Mol Wt
380.5250000000001
Pmi X
9.4027
Energy
0.72
Sc 3 C
1
Sc 3 P
9
Smiles
CCCCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
Zagreb
44
Chi 3 C
0.40824
Chi 3 P
2.38502
Chi V 0
7.7528
Chi V 1
4.63822
Chi V 2
2.89959
Kappa 1
12
Kappa 2
9.0909
Kappa 3
11.1111
Mol Log P
4.031300000000004
Sc 3 Ch
0
Alog P Mr
50.594
Chi 3 Ch
0
Dipole X
4.76363
Dipole Y
2.64719
Dipole Z
0.00049
Iac Mean
1.23095
In Ch Ikey
NXMMZTNQIJBMBC-QKIVIXBWSA-N
Is Chiral
0
Admet Bbb
0.235
Chi V 3 C
0.06454
Chi V 3 P
1.66588
Es Sum D O
10.1
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
36.9288
Jurs Rasa
0.72603
Jurs Rncg
0.31282
Jurs Rncs
16.4911
Jurs Rpcg
0.87492
Jurs Rpcs
8.66397
Jurs Rpsa
0.27396
Jurs Sasa
386.559
Jurs Tasa
280.653
Jurs Tpsa
105.906
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
55.9216
Shadow Xz
44.3747
Shadow Yz
12.9722
Shadow Nu
4.60075
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2018.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.44976
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
8.32
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.37
Kappa 2 Am
8.46643
Kappa 3 Am
10.4895
Num Hdonors
3
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
4.044
Es Sum Dss C
-0.715
Es Sum S Ch3
2.174
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-306.372
Jurs Dpsa 3
47.3399
Jurs Fnsa 1
0.89628
Jurs Fnsa 2
-0.95049
Jurs Fnsa 3
-0.11296
Jurs Fpsa 1
0.10371
Jurs Fpsa 2
0.03064
Jurs Fpsa 3
0.0095
Jurs Pnsa 1
346.466
Jurs Pnsa 2
-367.419
Jurs Pnsa 3
-43.6647
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
3.67521
Jurs Wnsa 1
133.929
Jurs Wnsa 2
-142.029
Jurs Wnsa 3
-16.879
Jurs Wpsa 1
15.4984
Jurs Wpsa 3
1.42068
Num Pi Bonds
0
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
5.741
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
3.211
Admet Ext Ppb
0.917026
Drug Likeness
0.312
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.56408
Shadow Xyfrac
0.68635
Shadow Xzfrac
0.83403
Shadow Yzfrac
0.73251
Strain Energy
1.58
Es Count Ss Ch2
6
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
170.131
Molecular Sasa
395.316
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6455
Shadow Ylength
5.20761
Shadow Zlength
3.40063
Admet Bbb Level
1
Isomeric Smiles
CCCCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
Molecular Savol
341.073
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.24328
Admet Solubility
-2.37
Canonical Smiles
CCCCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
Herb Alias Names
20-ethyl Prostaglandin E220-ethyl-PGE237492-24-320a,20b-dihomo-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid20-ethyl-Prostaglandin E220-ethyl PGE2.omega.-Bishomo-PGE220-Ethylprostaglandin E2SCHEMBL23353173
Minimized Energy
-0.86
Molecular Weight
170.130
Molecular Volume
157.09
Molecular Weight
170.249
Num Macro Chains
0
Molecular Formula
C10H18O2
Molecular Formula
C22H36O5
Molecular Formula
C22H36O5
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.287
Admet Ext Hepatotoxic
-9.77536
Admet Unknown Alog P98
0
Molecular Surface Area
211.37
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
0.199
Admet Ext Ppb Applicability#Md
8.42197
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7723
Admet Ext Ppb Applicability#Mdpvalue
0.999824
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
9.69273
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.033478
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.166039
Quantitative Estimate Of Drug Likeness（Qed）
0.471