NPs Basic Information
|
Name |
(+)-Oxypenicinoline B
|
| Molecular Formula | C16H16N2O3 | |
| IUPAC Name* |
11-methoxy-9-methyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
|
|
| SMILES |
COC12CCCN1C(=O)c1c2n(C)c2ccccc2c1=O
|
|
| InChI |
InChI=1S/C16H16N2O3/c1-17-11-7-4-3-6-10(11)13(19)12-14(17)16(21-2)8-5-9-18(16)15(12)20/h3-4,6-7H,5,8-9H2,1-2H3/t16-/m1/s1
|
|
| InChIKey |
FRGYPSSMWFKGNO-MRXNPFEDSA-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: | 284.32 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 51.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.806 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.025 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.904 | Plasma Protein Binding (PPB): | 66.07% |
| Volume Distribution (VD): | 1.284 | Fu: | 33.52% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.77 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.504 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.503 | CYP2C9-substrate: | 0.732 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.419 |
| CYP3A4-inhibitor: | 0.319 | CYP3A4-substrate: | 0.882 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.288 | Half-life (T1/2): | 0.192 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.575 | AMES Toxicity: | 0.22 |
| Rat Oral Acute Toxicity: | 0.735 | Maximum Recommended Daily Dose: | 0.352 |
| Skin Sensitization: | 0.341 | Carcinogencity: | 0.97 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.35 |
——————————————————————————————————————————
*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 | ||
| ENC004691 |  |
1.000 | D06GKN |  |
0.386 | ||
| ENC004693 |  |
0.742 | D0K7WK |  |
0.356 | ||
| ENC004686 |  |
0.742 | D08UGJ |  |
0.330 | ||
| ENC004687 |  |
0.657 | D06BCB |  |
0.327 | ||
| ENC004692 |  |
0.657 | D08EOD |  |
0.299 | ||
| ENC004689 |  |
0.507 | D04ACW |  |
0.290 | ||
| ENC004690 |  |
0.507 | D0K0VO |  |
0.290 | ||
| ENC002715 |  |
0.457 | D0RA9E |  |
0.277 | ||
| ENC002158 |  |
0.452 | D0J5KF |  |
0.276 | ||
| ENC004684 |  |
0.427 | D0U7GK |  |
0.273 | ||