NPs Basic Information
|
Name |
Palmarumycin CJ-12,371
|
| Molecular Formula | C20H16O4 | |
| IUPAC Name* |
spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,8-diol
|
|
| SMILES |
Oc1cccc2c1C(O)CCC21Oc2cccc3cccc(c23)O1
|
|
| InChI |
InChI=1S/C20H16O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-9,15,21-22H,10-11H2/t15-/m0/s1
|
|
| InChIKey |
VPWWOWTXVIXWBW-HNNXBMFYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 320.34 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.634 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.957 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.078 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.494 | Plasma Protein Binding (PPB): | 97.42% |
| Volume Distribution (VD): | 0.805 | Fu: | 1.98% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.77 | CYP1A2-substrate: | 0.52 |
| CYP2C19-inhibitor: | 0.891 | CYP2C19-substrate: | 0.36 |
| CYP2C9-inhibitor: | 0.887 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.716 | CYP2D6-substrate: | 0.406 |
| CYP3A4-inhibitor: | 0.653 | CYP3A4-substrate: | 0.655 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.098 | Half-life (T1/2): | 0.739 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.229 |
| Drug-inuced Liver Injury (DILI): | 0.32 | AMES Toxicity: | 0.924 |
| Rat Oral Acute Toxicity: | 0.335 | Maximum Recommended Daily Dose: | 0.455 |
| Skin Sensitization: | 0.842 | Carcinogencity: | 0.923 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.68 |
| Respiratory Toxicity: | 0.904 |
——————————————————————————————————————————
*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 | ||
 |
D06TJJ |  |
0.327 | ||||
|
D0H8QL |  |
0.267 | ||||
|
D08CCE |  |
0.262 | ||||
|
D0H6QU |  |
0.257 | ||||
|
D03KQF |  |
0.257 | ||||
|
D0O6IZ |  |
0.255 | ||||
|
D02NTO |  |
0.255 | ||||
|
D0H6TP |  |
0.253 | ||||
|
D0I0DL |  |
0.252 | ||||
|
D06ZEE |  |
0.252 | ||||