NPs Basic Information
|
Name |
(+)-Cyclopenol
|
| Molecular Formula | C17H14N2O4 | |
| IUPAC Name* |
(3R,3'S)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
|
|
| SMILES |
CN1C(=O)C2=CC=CC=C2NC(=O)[C@]13[C@@H](O3)C4=CC(=CC=C4)O
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|
| InChI |
InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m0/s1
|
|
| InChIKey |
BDDNYDPRCCDQQJ-WMLDXEAASA-N
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|
| Synonyms |
Cyclopenol; (+)-cyclopenol; 3'-(3-Hydroxyphenyl)-4-methylspiro[benzo[e][1,4]diazepine-3,2'- oxirane]-2,5(1H,4H)-dione
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|
| CAS | NA | |
| PubChem CID | 92286134 | |
| 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: | 310.3 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.635 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.321 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.094 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.947 | Plasma Protein Binding (PPB): | 65.76% |
| Volume Distribution (VD): | 0.75 | Fu: | 24.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.371 | CYP1A2-substrate: | 0.586 |
| CYP2C19-inhibitor: | 0.407 | CYP2C19-substrate: | 0.29 |
| CYP2C9-inhibitor: | 0.61 | CYP2C9-substrate: | 0.496 |
| CYP2D6-inhibitor: | 0.218 | CYP2D6-substrate: | 0.786 |
| CYP3A4-inhibitor: | 0.425 | CYP3A4-substrate: | 0.852 |
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ADMET: Excretion
| Clearance (CL): | 6.404 | Half-life (T1/2): | 0.776 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.667 |
| Rat Oral Acute Toxicity: | 0.548 | Maximum Recommended Daily Dose: | 0.808 |
| Skin Sensitization: | 0.752 | Carcinogencity: | 0.936 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.151 |
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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 | ||
| ENC003110 |  |
0.753 | D08FTG |  |
0.373 | ||
| ENC004650 |  |
0.568 | D09LDR |  |
0.371 | ||
| ENC004892 |  |
0.453 | D0P3JU |  |
0.366 | ||
| ENC002563 |  |
0.453 | D09WKB |  |
0.352 | ||
| ENC002969 |  |
0.393 | D0E0OG |  |
0.348 | ||
| ENC005446 |  |
0.386 | D04BNP |  |
0.348 | ||
| ENC002594 |  |
0.385 | D0T5WK |  |
0.344 | ||
| ENC000858 |  |
0.384 | D07JVL |  |
0.326 | ||
| ENC004648 |  |
0.382 | D0Z5OV |  |
0.326 | ||
| ENC003571 |  |
0.379 | D0CP4E |  |
0.323 | ||