NPs Basic Information
|
Name |
penilactones A
|
| Molecular Formula | C25H26O9 | |
| IUPAC Name* |
7-acetyl-9a-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3a,8-dihydroxy-3,5-dimethyl-3,9-dihydrofuro[3,4-b]chromen-1-one
|
|
| SMILES |
CC(=O)c1cc(C)c(O)c(CC23Cc4c(O)c(C(C)=O)cc(C)c4OC2(O)C(C)OC3=O)c1O
|
|
| InChI |
InChI=1S/C25H26O9/c1-10-6-15(12(3)26)20(29)17(19(10)28)8-24-9-18-21(30)16(13(4)27)7-11(2)22(18)34-25(24,32)14(5)33-23(24)31/h6-7,14,28-30,32H,8-9H2,1-5H3/t14-,24-,25+/m1/s1
|
|
| InChIKey |
PJEDYQWLAZPOEC-ZIHYYHESSA-N
|
|
| Synonyms |
NA
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|
| 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: | 470.47 | ALogp: | 2.6 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 150.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.389 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.223 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.351 | Pgp-substrate: | 0.064 |
| Human Intestinal Absorption (HIA): | 0.103 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 95.91% |
| Volume Distribution (VD): | 0.361 | Fu: | 2.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.099 | CYP1A2-substrate: | 0.902 |
| CYP2C19-inhibitor: | 0.081 | CYP2C19-substrate: | 0.176 |
| CYP2C9-inhibitor: | 0.519 | CYP2C9-substrate: | 0.207 |
| CYP2D6-inhibitor: | 0.111 | CYP2D6-substrate: | 0.191 |
| CYP3A4-inhibitor: | 0.181 | CYP3A4-substrate: | 0.435 |
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ADMET: Excretion
| Clearance (CL): | 6.006 | Half-life (T1/2): | 0.235 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.636 |
| Drug-inuced Liver Injury (DILI): | 0.775 | AMES Toxicity: | 0.168 |
| Rat Oral Acute Toxicity: | 0.144 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.254 | Carcinogencity: | 0.306 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.519 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC004890 |  |
0.363 | D0WY9N |  |
0.290 | ||
| ENC002307 |  |
0.356 | D01XWG |  |
0.253 | ||
| ENC004889 |  |
0.333 | D0G4OD |  |
0.250 | ||
| ENC001498 |  |
0.309 | D0FX2Q |  |
0.246 | ||
| ENC005962 |  |
0.308 | D01XDL |  |
0.245 | ||
| ENC004840 |  |
0.301 | D07VLY |  |
0.241 | ||
| ENC002703 |  |
0.299 | D0C9XJ |  |
0.241 | ||
| ENC004733 |  |
0.294 | D0T5XN |  |
0.240 | ||
| ENC000921 |  |
0.294 | D08LTU |  |
0.238 | ||
| ENC002489 |  |
0.294 | D0Q0PR |  |
0.237 | ||