NPs Basic Information
|
Name |
Peyronetide A
|
| Molecular Formula | C24H27NO5 | |
| IUPAC Name* |
(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isoquinolin-9-one
|
|
| SMILES |
CC[C@H](C)/C=C(\C)/C1=CC2=CC3=C(C(=C2C=N1)O)C(=O)[C@@](C(=C3)OC)(CC(=O)C)O
|
|
| InChI |
InChI=1S/C24H27NO5/c1-6-13(2)7-14(3)19-9-16-8-17-10-20(30-5)24(29,11-15(4)26)23(28)21(17)22(27)18(16)12-25-19/h7-10,12-13,27,29H,6,11H2,1-5H3/b14-7+/t13-,24-/m0/s1
|
|
| InChIKey |
YMENRVORZPDFTB-FVNLRBGESA-N
|
|
| Synonyms |
Peyronetide A
|
|
| CAS | NA | |
| PubChem CID | 146682607 | |
| 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: | 409.5 | ALogp: | 4.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.709 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.666 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.061 | Pgp-substrate: | 0.853 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.082 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 94.70% |
| Volume Distribution (VD): | 1.151 | Fu: | 3.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.895 | CYP1A2-substrate: | 0.918 |
| CYP2C19-inhibitor: | 0.374 | CYP2C19-substrate: | 0.701 |
| CYP2C9-inhibitor: | 0.611 | CYP2C9-substrate: | 0.302 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.299 |
| CYP3A4-inhibitor: | 0.764 | CYP3A4-substrate: | 0.751 |
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ADMET: Excretion
| Clearance (CL): | 5.907 | Half-life (T1/2): | 0.086 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.821 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.292 | Maximum Recommended Daily Dose: | 0.959 |
| Skin Sensitization: | 0.416 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.972 |
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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 |  |
0.691 | D0WY9N |  |
0.252 | ||
| ENC004055 |  |
0.577 | D0QD1G |  |
0.241 | ||
| ENC005184 |  |
0.573 | D00WVW |  |
0.241 | ||
| ENC003521 |  |
0.354 | D02PMO |  |
0.228 | ||
| ENC005590 |  |
0.351 | D0C1SF |  |
0.227 | ||
| ENC004057 |  |
0.349 | D0Z4XW |  |
0.226 | ||
| ENC005591 |  |
0.330 | D07ESC |  |
0.226 | ||
| ENC005588 |  |
0.328 | D0G5UB |  |
0.226 | ||
| ENC005589 |  |
0.320 | D0B0AX |  |
0.220 | ||
| ENC002178 |  |
0.319 | D09DHY |  |
0.220 | ||