NPs Basic Information
|
Name |
Peyronetide C
|
| Molecular Formula | C24H26O7 | |
| IUPAC Name* |
(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione
|
|
| SMILES |
CC[C@H](C)/C=C(\C)/C1=CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)[C@@](C(=C3)OC)(CC(=O)C)O
|
|
| InChI |
InChI=1S/C24H26O7/c1-6-12(2)7-13(3)17-9-15-8-16-10-18(30-5)24(29,11-14(4)25)22(27)19(16)21(26)20(15)23(28)31-17/h7-10,12,26,29H,6,11H2,1-5H3/b13-7+/t12-,24-/m0/s1
|
|
| InChIKey |
BSAREYHEZFOODA-XUHHNZALSA-N
|
|
| Synonyms |
Peyronetide C
|
|
| CAS | NA | |
| PubChem CID | 146682609 | |
| 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: | 4.5 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.744 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.115 | Pgp-substrate: | 0.942 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.207 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 92.80% |
| Volume Distribution (VD): | 1.155 | Fu: | 6.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.9 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.577 | CYP2C19-substrate: | 0.547 |
| CYP2C9-inhibitor: | 0.802 | CYP2C9-substrate: | 0.248 |
| CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.15 |
| CYP3A4-inhibitor: | 0.755 | CYP3A4-substrate: | 0.545 |
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ADMET: Excretion
| Clearance (CL): | 0.833 | Half-life (T1/2): | 0.105 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.811 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.257 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.492 | Carcinogencity: | 0.922 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.96 |
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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 | ||
| ENC004054 |  |
0.691 | D0O6KE |  |
0.273 | ||
| ENC004055 |  |
0.660 | D0WY9N |  |
0.267 | ||
| ENC005184 |  |
0.562 | D06FVX |  |
0.258 | ||
| ENC004057 |  |
0.422 | D0C1SF |  |
0.244 | ||
| ENC004148 |  |
0.356 | D0Q0PR |  |
0.239 | ||
| ENC004037 |  |
0.354 | D06GCK |  |
0.236 | ||
| ENC004632 |  |
0.351 | D07ESC |  |
0.232 | ||
| ENC004031 |  |
0.343 | D0N1FS |  |
0.228 | ||
| ENC004630 |  |
0.337 | D0T5XN |  |
0.228 | ||
| ENC004631 |  |
0.337 | D0QD1G |  |
0.228 | ||