NPs Basic Information
|
Name |
Palmarumycin CE2
|
| Molecular Formula | C20H20O5 | |
| IUPAC Name* |
(4aS,5R,8S,8aR)-5,8-dihydroxyspiro[2,3,4a,5,6,7,8,8a-octahydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
|
|
| SMILES |
C1C[C@H]([C@@H]2[C@H]([C@H]1O)C(=O)CCC23OC4=CC=CC5=C4C(=CC=C5)O3)O
|
|
| InChI |
InChI=1S/C20H20O5/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/h1-6,12,14,18-19,21,23H,7-10H2/t12-,14+,18+,19+/m0/s1
|
|
| InChIKey |
LYHLLBJEQIPGLK-MQRGZFNUSA-N
|
|
| Synonyms |
Palmarumycin CE2; J3.514.337H
|
|
| CAS | NA | |
| PubChem CID | 132560717 | |
| ChEMBL ID | NA |
*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: | 340.4 | ALogp: | 2.2 |
| 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: | 0.77 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.839 | MDCK Permeability: | 0.00002410 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.524 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.008 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 92.89% |
| Volume Distribution (VD): | 0.904 | Fu: | 4.58% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.287 | CYP1A2-substrate: | 0.253 |
| CYP2C19-inhibitor: | 0.27 | CYP2C19-substrate: | 0.295 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.374 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.234 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.459 | Half-life (T1/2): | 0.602 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.11 | Human Hepatotoxicity (H-HT): | 0.865 |
| Drug-inuced Liver Injury (DILI): | 0.136 | AMES Toxicity: | 0.075 |
| Rat Oral Acute Toxicity: | 0.576 | Maximum Recommended Daily Dose: | 0.138 |
| Skin Sensitization: | 0.281 | Carcinogencity: | 0.733 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.054 |
| Respiratory Toxicity: | 0.628 |
——————————————————————————————————————————
*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 | ||
| ENC003416 |  |
0.674 | D0Z1FX |  |
0.248 | ||
| ENC003761 |  |
0.629 | D08CCE |  |
0.245 | ||
| ENC003411 |  |
0.615 | D0PG8O |  |
0.243 | ||
| ENC005581 |  |
0.614 | D0Z1UA |  |
0.240 | ||
| ENC003642 |  |
0.596 | D00JRA |  |
0.238 | ||
| ENC003412 |  |
0.593 | D06ZEE |  |
0.237 | ||
| ENC003413 |  |
0.593 | D03YVO |  |
0.237 | ||
| ENC003287 |  |
0.582 | D0H4JM |  |
0.235 | ||
| ENC003442 |  |
0.582 | D04JHN |  |
0.234 | ||
| ENC003288 |  |
0.582 | D06TJJ |  |
0.231 | ||