NPs Basic Information
|
Name |
Peyronetide B
|
| Molecular Formula | C24H26O7 | |
| IUPAC Name* |
(7S)-5,7-dihydroxy-8-methoxy-2-[(E,4S)-4-methylhex-2-en-2-yl]-6-oxo-7-(2-oxopropyl)benzo[g][1]benzofuran-4-carbaldehyde
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|
| SMILES |
CC[C@H](C)/C=C(\C)/C1=CC2=C(C(=C3C(=C2O1)C=C([C@](C3=O)(CC(=O)C)O)OC)O)C=O
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|
| InChI |
InChI=1S/C24H26O7/c1-6-12(2)7-13(3)18-8-15-17(11-25)21(27)20-16(22(15)31-18)9-19(30-5)24(29,23(20)28)10-14(4)26/h7-9,11-12,27,29H,6,10H2,1-5H3/b13-7+/t12-,24-/m0/s1
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| InChIKey |
QVZJKUGRRBTCQO-XUHHNZALSA-N
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|
| Synonyms |
Peyronetide B
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|
| CAS | NA | |
| PubChem CID | 146682608 | |
| 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: | 426.5 | ALogp: | 4.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.609 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.763 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0.881 |
| Human Intestinal Absorption (HIA): | 0.101 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.141 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 93.49% |
| Volume Distribution (VD): | 1.383 | Fu: | 4.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.881 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.459 | CYP2C19-substrate: | 0.654 |
| CYP2C9-inhibitor: | 0.601 | CYP2C9-substrate: | 0.173 |
| CYP2D6-inhibitor: | 0.095 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.766 | CYP3A4-substrate: | 0.603 |
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ADMET: Excretion
| Clearance (CL): | 2.55 | Half-life (T1/2): | 0.085 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.936 |
| Drug-inuced Liver Injury (DILI): | 0.949 | AMES Toxicity: | 0.336 |
| Rat Oral Acute Toxicity: | 0.333 | Maximum Recommended Daily Dose: | 0.959 |
| Skin Sensitization: | 0.682 | Carcinogencity: | 0.946 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.945 |
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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 | ||
| ENC004056 |  |
0.660 | D0O6KE |  |
0.273 | ||
| ENC004054 |  |
0.577 | D0WY9N |  |
0.267 | ||
| ENC005184 |  |
0.491 | D06FVX |  |
0.258 | ||
| ENC004057 |  |
0.381 | D0Q0PR |  |
0.239 | ||
| ENC006056 |  |
0.346 | D0C1SF |  |
0.233 | ||
| ENC004037 |  |
0.340 | D0QD1G |  |
0.219 | ||
| ENC002178 |  |
0.336 | D07ESC |  |
0.214 | ||
| ENC004031 |  |
0.330 | D0T5XN |  |
0.214 | ||
| ENC000631 |  |
0.325 | D06REO |  |
0.214 | ||
| ENC001841 |  |
0.325 | D01XWG |  |
0.208 | ||