NPs Basic Information
|
Name |
Peyronetide D
|
| Molecular Formula | C18H20O5 | |
| IUPAC Name* |
2-[7-hydroxy-2-[(E,4S)-4-methylhex-2-en-2-yl]-4-oxochromen-5-yl]acetic acid
|
|
| SMILES |
CC[C@H](C)/C=C(\C)/C1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O
|
|
| InChI |
InChI=1S/C18H20O5/c1-4-10(2)5-11(3)15-9-14(20)18-12(7-17(21)22)6-13(19)8-16(18)23-15/h5-6,8-10,19H,4,7H2,1-3H3,(H,21,22)/b11-5+/t10-/m0/s1
|
|
| InChIKey |
CDHLYOFSVJGREB-XXNJBDPSSA-N
|
|
| Synonyms |
Peyronetide D
|
|
| CAS | NA | |
| PubChem CID | 146682610 | |
| 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: | 316.3 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.859 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.736 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.817 |
| 30% Bioavailability (F30%): | 0.171 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 96.55% |
| Volume Distribution (VD): | 0.546 | Fu: | 3.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.276 | CYP1A2-substrate: | 0.76 |
| CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.124 |
| CYP2C9-inhibitor: | 0.513 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.057 | CYP2D6-substrate: | 0.218 |
| CYP3A4-inhibitor: | 0.075 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 1.392 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.772 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.219 |
| Rat Oral Acute Toxicity: | 0.125 | Maximum Recommended Daily Dose: | 0.46 |
| Skin Sensitization: | 0.193 | Carcinogencity: | 0.155 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.398 |
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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 | ||
| ENC001618 |  |
0.459 | D06FVX |  |
0.298 | ||
| ENC005932 |  |
0.459 | D04AIT |  |
0.290 | ||
| ENC003365 |  |
0.451 | D0O6KE |  |
0.279 | ||
| ENC006121 |  |
0.450 | D06NSS |  |
0.266 | ||
| ENC005305 |  |
0.450 | D06GCK |  |
0.260 | ||
| ENC003990 |  |
0.450 | D0K8KX |  |
0.258 | ||
| ENC004038 |  |
0.447 | D0G5UB |  |
0.258 | ||
| ENC004056 |  |
0.422 | D0G7IY |  |
0.256 | ||
| ENC001620 |  |
0.421 | D06REO |  |
0.235 | ||
| ENC006070 |  |
0.421 | D04YMH |  |
0.232 | ||