NPs Basic Information
|
Name |
Palmarumycin B6
|
| Molecular Formula | C20H13ClO4 | |
| IUPAC Name* |
5-chloro-8-hydroxyspiro[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)Cl)OC4=CC=CC5=C4C(=CC=C5)O2
|
|
| InChI |
InChI=1S/C20H13ClO4/c21-12-7-8-13(22)18-14(23)9-10-20(19(12)18)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,22H,9-10H2
|
|
| InChIKey |
YWUWMXDEUDNGHC-UHFFFAOYSA-N
|
|
| Synonyms |
Palmarumycin B6; CHEMBL3342637
|
|
| CAS | NA | |
| PubChem CID | 101888374 | |
| ChEMBL ID | CHEMBL3342637 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 352.8 | ALogp: | 5.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.603 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.992 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.115 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.008 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.21 | Plasma Protein Binding (PPB): | 98.40% |
| Volume Distribution (VD): | 0.583 | Fu: | 0.86% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.937 | CYP1A2-substrate: | 0.312 |
| CYP2C19-inhibitor: | 0.939 | CYP2C19-substrate: | 0.082 |
| CYP2C9-inhibitor: | 0.924 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.753 | CYP2D6-substrate: | 0.417 |
| CYP3A4-inhibitor: | 0.74 | CYP3A4-substrate: | 0.339 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.77 | Half-life (T1/2): | 0.444 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.4 |
| Drug-inuced Liver Injury (DILI): | 0.952 | AMES Toxicity: | 0.932 |
| Rat Oral Acute Toxicity: | 0.77 | Maximum Recommended Daily Dose: | 0.585 |
| Skin Sensitization: | 0.64 | Carcinogencity: | 0.93 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.742 |
| Respiratory Toxicity: | 0.898 |
——————————————————————————————————————————
*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 | ||
| ENC002530 |  |
0.846 | D06TJJ |  |
0.321 | ||
| ENC001956 |  |
0.753 | D06ZEE |  |
0.281 | ||
| ENC005548 |  |
0.720 | D08CCE |  |
0.269 | ||
| ENC002038 |  |
0.622 | D0H8QL |  |
0.262 | ||
| ENC005582 |  |
0.560 | D09NIA |  |
0.257 | ||
| ENC001112 |  |
0.560 | D02TJS |  |
0.254 | ||
| ENC000996 |  |
0.543 | D0H6QU |  |
0.252 | ||
| ENC005583 |  |
0.543 | D0Z5OV |  |
0.252 | ||
| ENC005524 |  |
0.543 | D0RU0O |  |
0.252 | ||
| ENC002531 |  |
0.532 | D00JRA |  |
0.250 | ||