NPs Basic Information
|
Name |
palmarumycin CP17
|
| Molecular Formula | C20H14O5 | |
| IUPAC Name* |
5,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
|
|
| SMILES |
C1CC2(C3=C(C=CC(=C3C1=O)O)O)OC4=CC=CC5=C4C(=CC=C5)O2
|
|
| InChI |
InChI=1S/C20H14O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,21,23H,9-10H2
|
|
| InChIKey |
CDNGGUFYOISKCW-UHFFFAOYSA-N
|
|
| Synonyms |
palmarumycin CP17; CHEMBL457641
|
|
| CAS | NA | |
| PubChem CID | 25147577 | |
| ChEMBL ID | CHEMBL457641 |
*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: | 334.3 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.591 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.909 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.106 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.067 | Plasma Protein Binding (PPB): | 97.94% |
| Volume Distribution (VD): | 0.586 | Fu: | 1.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.2 |
| CYP2C19-inhibitor: | 0.901 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.884 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.832 | CYP2D6-substrate: | 0.405 |
| CYP3A4-inhibitor: | 0.715 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 6.956 | Half-life (T1/2): | 0.777 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.253 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.942 |
| Rat Oral Acute Toxicity: | 0.882 | Maximum Recommended Daily Dose: | 0.071 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.943 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.893 |
| Respiratory Toxicity: | 0.841 |
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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 | ||
| ENC005548 |  |
0.855 | D06TJJ |  |
0.346 | ||
| ENC003199 |  |
0.846 | D0H6QU |  |
0.277 | ||
| ENC001956 |  |
0.753 | D02TJS |  |
0.277 | ||
| ENC002038 |  |
0.718 | D04AIT |  |
0.275 | ||
| ENC003200 |  |
0.611 | D08CCE |  |
0.269 | ||
| ENC003202 |  |
0.611 | D07MGA |  |
0.267 | ||
| ENC005549 |  |
0.582 | D0AZ8C |  |
0.259 | ||
| ENC005722 |  |
0.582 | D06ZEE |  |
0.259 | ||
| ENC005582 |  |
0.578 | D0K8KX |  |
0.257 | ||
| ENC001112 |  |
0.578 | D0Q5UQ |  |
0.256 | ||