NPs Basic Information
|
Name |
penostatin M
|
| Molecular Formula | C18H20O4 | |
| IUPAC Name* |
5-(2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl)pent-4-enoicacid
|
|
| SMILES |
CC1=CC2C3CC=CC3=CC(=O)C2OC1C=CCCC(=O)O
|
|
| InChI |
InChI=1S/C18H20O4/c1-11-9-14-13-6-4-5-12(13)10-15(19)18(14)22-16(11)7-2-3-8-17(20)21/h2,4-5,7,9-10,13-14,16,18H,3,6,8H2,1H3,(H,20,21)/b7-2+/t13-,14+,16?,18-/m1/s1
|
|
| InChIKey |
DGRSWXZUIDXTMU-IEMYIQJMSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 300.35 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.805 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.237 | MDCK Permeability: | 0.00000809 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.252 |
| Human Intestinal Absorption (HIA): | 0.113 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.066 | Plasma Protein Binding (PPB): | 91.91% |
| Volume Distribution (VD): | 0.476 | Fu: | 5.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.085 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.217 |
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ADMET: Excretion
| Clearance (CL): | 3.902 | Half-life (T1/2): | 0.789 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.225 |
| Drug-inuced Liver Injury (DILI): | 0.94 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.475 | Maximum Recommended Daily Dose: | 0.566 |
| Skin Sensitization: | 0.514 | Carcinogencity: | 0.655 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.655 |
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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 | ||
| ENC005379 |  |
0.277 | D06FEA |  |
0.213 | ||
| ENC003985 |  |
0.264 | D0V0IX |  |
0.200 | ||
| ENC003986 |  |
0.264 | D0QQ6Q |  |
0.200 | ||
| ENC004110 |  |
0.261 | D0X2UE |  |
0.198 | ||
| ENC003726 |  |
0.253 | D06AEO |  |
0.198 | ||
| ENC004112 |  |
0.247 | D06WTZ |  |
0.193 | ||
| ENC003607 |  |
0.244 | D03ZFG |  |
0.191 | ||
| ENC004020 |  |
0.243 | D0Z8EX |  |
0.191 | ||
| ENC002479 |  |
0.235 | D0I4DQ |  |
0.191 | ||
| ENC005696 |  |
0.234 | D0H0ND |  |
0.190 | ||