NPs Basic Information
|
Name |
Penicimarin F
|
| Molecular Formula | C11H10O6 | |
| IUPAC Name* |
6,8-dihydroxy-3,4-bis(hydroxymethyl)isochromen-1-one
|
|
| SMILES |
C1=C(C=C(C2=C1C(=C(OC2=O)CO)CO)O)O
|
|
| InChI |
InChI=1S/C11H10O6/c12-3-7-6-1-5(14)2-8(15)10(6)11(16)17-9(7)4-13/h1-2,12-15H,3-4H2
|
|
| InChIKey |
BMXXWGOJVOYVJX-UHFFFAOYSA-N
|
|
| Synonyms |
Penicimarin F; CHEMBL2332663; 3,4-Di(hydroxymethyl)-6,8-dihydroxy-1H-2-benzopyran-1-one
|
|
| CAS | NA | |
| PubChem CID | 71664849 | |
| ChEMBL ID | CHEMBL2332663 |
*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: | 238.19 | ALogp: | -0.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.609 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.206 | MDCK Permeability: | 0.00006380 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.888 |
| Human Intestinal Absorption (HIA): | 0.126 | 20% Bioavailability (F20%): | 0.511 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 45.85% |
| Volume Distribution (VD): | 0.816 | Fu: | 45.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.655 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.666 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.245 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 5.045 | Half-life (T1/2): | 0.953 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.764 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.29 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.646 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.203 |
| Respiratory Toxicity: | 0.182 |
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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 | ||
| ENC002879 |  |
0.621 | D04AIT |  |
0.351 | ||
| ENC002878 |  |
0.540 | D0K8KX |  |
0.342 | ||
| ENC005904 |  |
0.534 | D07MUN |  |
0.274 | ||
| ENC005902 |  |
0.532 | D07MGA |  |
0.274 | ||
| ENC001951 |  |
0.526 | D0YH0N |  |
0.259 | ||
| ENC004389 |  |
0.485 | D07EXH |  |
0.250 | ||
| ENC004844 |  |
0.471 | D06GCK |  |
0.223 | ||
| ENC005334 |  |
0.468 | D07AHW |  |
0.222 | ||
| ENC001652 |  |
0.463 | D0AZ8C |  |
0.220 | ||
| ENC003471 |  |
0.449 | D02TJS |  |
0.219 | ||