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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44753
- Core Entity Id
- 87764
- Source Entity Count
- 1
- Preferred Name
- 1,3-cyclopent-2-enyltridec-4-enoic acid
- Name En
- Pubchem Id
- 162830055
- Smiles Canonical
- O=C(O)CC/C=C/CCCCCCCC[C@@H]1C=CCC1
- Molecular Formula
- C18H30O2
- Molecular Weight
- 278.4300
- Inchikey
- LZZANLYIVGPJEZ-DBWMJRBXSA-N
- Inchi
- InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h6,8,11,14,17H,1-5,7,9-10,12-13,15-16H2,(H,19,20)/b8-6+/t17-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.8400
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 257.9300
- Alogp
- 5.8400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-cyclopent-2-enyltridec-4-enoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-cyclopent-2-enyltridec-4-enoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大风子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Hydnocarpus anthelmintica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大风子Hydnocarpus anthelmintica
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN016128
Etcm Ingredient
1,3-cyclopent-2-enyltridec-4-enoic acid
Itcmdb Generated
ITX-INGREDIENT-52A5F1885834ITX-INGREDIENT-5EBCEB09B9EB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72821
Jx
1.74028
Jy
1.76193
Bic
0.60311
Cic
1.59371
Phi
10.2091
Sic
0.63124
Log D
4.391
Sc 0
20
Sc 1
20
Sc 2
22
Alog P
5.84
Chi 0
14.4684
Chi 1
9.78769
Chi 2
7.65721
Pmi X
20.8214
Energy
13.73
Sc 3 C
2
Sc 3 P
22
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])=C1[H]
Zagreb
84
37 Flag
37
Chi 3 C
0.61237
Chi 3 P
5.11859
Chi V 0
12.7275
Chi V 1
8.32252
Chi V 2
5.86807
C Count
18
Kappa 1
18.05
Kappa 2
12.719
Kappa 3
11.3802
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
86.664
Chi 3 Ch
0
Dipole X
13.1997
Dipole Y
-6.78831
Dipole Z
0.18698
Iac Mean
1.15854
Is Chiral
0
Tcm Name
大风子
Admet Bbb
1.048
Chi V 3 C
0.23121
Chi V 3 P
3.99961
Es Sum D O
10.306
Es Sum T N
0
E Adj Equ
199.966
E Adj Mag
240.215
Hba Count
1
Hbd Count
0
Iac Total
57.9274
Jurs Rasa
0.81071
Jurs Rncg
0.22523
Jurs Rncs
12.2114
Jurs Rpcg
0.87492
Jurs Rpcs
8.03002
Jurs Rpsa
0.18928
Jurs Sasa
562.468
Jurs Tasa
456.001
Jurs Tpsa
106.467
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
89.2473
Shadow Xz
72.5171
Shadow Yz
16.3046
Shadow Nu
5.60849
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/大风子/Structure/1,3-cyclopent-2-enyltridec-4-enoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
14.8441
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
8.488
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1623
Kappa 2 Am
11.8971
Kappa 3 Am
10.5833
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
8.865
Es Sum Dss C
-0.706
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-486.146
Jurs Dpsa 3
56.6033
Jurs Fnsa 1
0.93215
Jurs Fnsa 2
-1.37297
Jurs Fnsa 3
-0.09452
Jurs Fpsa 1
0.06784
Jurs Fpsa 2
0.02004
Jurs Fpsa 3
0.00612
Jurs Pnsa 1
524.307
Jurs Pnsa 2
-772.248
Jurs Pnsa 3
-53.16
Jurs Ppsa 1
38.1611
Jurs Ppsa 3
3.4433
Jurs Wnsa 1
294.906
Jurs Wnsa 2
-434.365
Jurs Wnsa 3
-29.9008
Jurs Wpsa 1
21.4644
Jurs Wpsa 3
1.93674
Num Pi Bonds
0
Tcm Name En
Hydnocarpus anthelmintica
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
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
14.165
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.88
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
5.84
Admet Ext Ppb
4.60246
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
0
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
30
Num Ring Bonds
5
Organic Count
20
Rad Of Gyration
5.88549
Shadow Xyfrac
0.6843
Shadow Xzfrac
0.76642
Shadow Yzfrac
0.70114
Strain Energy
2.99
Es Count Ss Ch2
12
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
278.225
Molecular Sasa
563.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.0361
Shadow Ylength
5.66155
Shadow Zlength
4.10736
Level1 Name En
parasites destroying
Admet Bbb Level
0
Molecular Savol
483.662
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.33891
Admet Solubility
-4.603
Minimized Energy
10.74
Molecular Weight
278.220
Molecular Volume
257.93
Molecular Weight
278.43
Num Macro Chains
0
Molecular Formula
C18H30O2
Molecular Formula
C18H30O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.988
Admet Ext Hepatotoxic
-14.19
Admet Unknown Alog P98
0
Molecular Surface Area
322.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.14
Admet Ext Ppb Applicability#Md
9.78429
Fda Maximum Daily Dose (Fdamdd)
0.375
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7905
Admet Ext Ppb Applicability#Mdpvalue
0.945941
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
9.83334
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000498
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.127061
Quantitative Estimate Of Drug Likeness（Qed）
0.378