NPs Basic Information
|
Name |
Palmarumycin B8
|
| Molecular Formula | C21H14O7 | |
| IUPAC Name* |
methyl (2'R)-2',4'-dihydroxy-3'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,1'-indene]-2'-carboxylate
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| SMILES |
COC(=O)[C@]1(C(=O)C2=C(C13OC4=CC=CC5=C4C(=CC=C5)O3)C=CC=C2O)O
|
|
| InChI |
InChI=1S/C21H14O7/c1-26-19(24)20(25)18(23)17-12(7-4-8-13(17)22)21(20)27-14-9-2-5-11-6-3-10-15(28-21)16(11)14/h2-10,22,25H,1H3/t20-/m0/s1
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| InChIKey |
ILTAFHSQIBJTEW-FQEVSTJZSA-N
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|
| Synonyms |
Palmarumycin B8; CHEMBL3342639
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|
| CAS | NA | |
| PubChem CID | 101888376 | |
| ChEMBL ID | CHEMBL3342639 |
*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: | 378.3 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.496 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.955 | MDCK Permeability: | 0.00003110 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.856 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.293 | Plasma Protein Binding (PPB): | 96.78% |
| Volume Distribution (VD): | 0.551 | Fu: | 1.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.433 |
| CYP2C19-inhibitor: | 0.935 | CYP2C19-substrate: | 0.247 |
| CYP2C9-inhibitor: | 0.885 | CYP2C9-substrate: | 0.645 |
| CYP2D6-inhibitor: | 0.8 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.883 | CYP3A4-substrate: | 0.807 |
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ADMET: Excretion
| Clearance (CL): | 2.773 | Half-life (T1/2): | 0.133 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.542 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.964 |
| Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.37 | Carcinogencity: | 0.976 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.342 |
| Respiratory Toxicity: | 0.217 |
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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 | ||
| ENC003200 |  |
0.778 | D06TJJ |  |
0.336 | ||
| ENC003202 |  |
0.616 | D08CCE |  |
0.299 | ||
| ENC001956 |  |
0.602 | D0Y0JH |  |
0.282 | ||
| ENC000996 |  |
0.602 | D0E3OF |  |
0.274 | ||
| ENC005524 |  |
0.551 | D0Q5UQ |  |
0.272 | ||
| ENC005583 |  |
0.551 | D05HFY |  |
0.269 | ||
| ENC001112 |  |
0.536 | D02NTO |  |
0.268 | ||
| ENC005582 |  |
0.536 | D09WKB |  |
0.267 | ||
| ENC005548 |  |
0.526 | D00PEH |  |
0.267 | ||
| ENC003746 |  |
0.520 | D08NQZ |  |
0.264 | ||