NPs Basic Information
|
Name |
Cyclohelminthol I
|
| Molecular Formula | C8H10O2 | |
| IUPAC Name* |
(4S)-4-hydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
|
|
| SMILES |
C/C=C/C1=CC(=O)C[C@@H]1O
|
|
| InChI |
InChI=1S/C8H10O2/c1-2-3-6-4-7(9)5-8(6)10/h2-4,8,10H,5H2,1H3/b3-2+/t8-/m0/s1
|
|
| InChIKey |
CMDMLKOYBMVUPY-SGJFDWMWSA-N
|
|
| Synonyms |
Cyclohelminthol I
|
|
| CAS | NA | |
| PubChem CID | 139584457 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 138.16 | ALogp: | 0.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.591 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.454 | MDCK Permeability: | 0.00003990 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.967 | Plasma Protein Binding (PPB): | 20.40% |
| Volume Distribution (VD): | 0.689 | Fu: | 81.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.432 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.436 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.413 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.243 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 11.031 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.069 |
| Drug-inuced Liver Injury (DILI): | 0.603 | AMES Toxicity: | 0.434 |
| Rat Oral Acute Toxicity: | 0.443 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.829 | Carcinogencity: | 0.246 |
| Eye Corrosion: | 0.983 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.974 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001843 |  |
0.474 | D0L1WV |  |
0.206 | ||
| ENC004612 |  |
0.372 | D0YX4S |  |
0.174 | ||
| ENC004611 |  |
0.372 | D00YWP |  |
0.167 | ||
| ENC001746 |  |
0.341 | D06XWB |  |
0.167 | ||
| ENC004404 |  |
0.340 | D0Z4BV |  |
0.167 | ||
| ENC004982 |  |
0.315 | D0G8BV |  |
0.167 | ||
| ENC001883 |  |
0.267 | D06XMU |  |
0.162 | ||
| ENC005694 |  |
0.267 | D0X7JN |  |
0.161 | ||
| ENC003951 |  |
0.267 | D0CL9S |  |
0.159 | ||
| ENC005124 |  |
0.267 | D06BYV |  |
0.158 | ||