NPs Basic Information
|
Name |
Palmarumycin CP3
|
| Molecular Formula | C20H14O5 | |
| IUPAC Name* |
(1S,8R,9S)-spiro[11-oxatricyclo[6.2.1.04,9]undec-6-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,5-dione
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|
| SMILES |
C1[C@H]2C3([C@@H]4[C@H](O2)C=CC(=O)C4C1=O)OC5=CC=CC6=C5C(=CC=C6)O3
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|
| InChI |
InChI=1S/C20H14O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-8,15-16,18-19H,9H2/t15-,16+,18?,19-/m1/s1
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|
| InChIKey |
VFYQSNKCCXLDEP-IGEHEEHSSA-N
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|
| Synonyms |
Palmarumycin CP3
|
|
| CAS | NA | |
| PubChem CID | 9974112 | |
| 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: | 334.3 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 6 |
| Heavy Atoms: | 25 | QED Weighted: | 0.693 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.737 | MDCK Permeability: | 0.00002700 |
| Pgp-inhibitor: | 0.235 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.056 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.235 | Plasma Protein Binding (PPB): | 95.44% |
| Volume Distribution (VD): | 0.758 | Fu: | 2.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.377 | CYP1A2-substrate: | 0.145 |
| CYP2C19-inhibitor: | 0.221 | CYP2C19-substrate: | 0.67 |
| CYP2C9-inhibitor: | 0.445 | CYP2C9-substrate: | 0.151 |
| CYP2D6-inhibitor: | 0.115 | CYP2D6-substrate: | 0.326 |
| CYP3A4-inhibitor: | 0.85 | CYP3A4-substrate: | 0.443 |
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ADMET: Excretion
| Clearance (CL): | 10.594 | Half-life (T1/2): | 0.258 |
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ADMET: Toxicity
| hERG Blockers: | 0.067 | Human Hepatotoxicity (H-HT): | 0.98 |
| Drug-inuced Liver Injury (DILI): | 0.585 | AMES Toxicity: | 0.802 |
| Rat Oral Acute Toxicity: | 0.973 | Maximum Recommended Daily Dose: | 0.937 |
| Skin Sensitization: | 0.299 | Carcinogencity: | 0.775 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.127 |
| Respiratory Toxicity: | 0.984 |
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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 | ||
| ENC003761 |  |
0.604 | D08CCE |  |
0.267 | ||
| ENC003418 |  |
0.587 | D05MQK |  |
0.246 | ||
| ENC003766 |  |
0.526 | D09WKB |  |
0.245 | ||
| ENC003345 |  |
0.505 | D08FTG |  |
0.245 | ||
| ENC003416 |  |
0.495 | D06TJJ |  |
0.239 | ||
| ENC003290 |  |
0.474 | D00JRA |  |
0.236 | ||
| ENC001999 |  |
0.466 | D05VLS |  |
0.227 | ||
| ENC002531 |  |
0.465 | D06ZEE |  |
0.225 | ||
| ENC002537 |  |
0.464 | D0O6IZ |  |
0.222 | ||
| ENC003414 |  |
0.460 | D0QL3P |  |
0.221 | ||