NPs Basic Information
|
Name |
6-epi-notoamide R
|
| Molecular Formula | C26H29N3O4 | |
| IUPAC Name* |
2-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
|
|
| SMILES |
CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)C2CC35CCCN3C(=O)C2(NC5=O)C4O)O1
|
|
| InChI |
InChI=1S/C26H29N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,20,27,30H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,20-,25?,26?/m0/s1
|
|
| InChIKey |
BKNDRWLBSMZASB-SZTIOJPZSA-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: | 447.54 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.7 | Aromatic Rings: | 8 |
| Heavy Atoms: | 33 | QED Weighted: | 0.574 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.893 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.978 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.615 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.661 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.352 | Plasma Protein Binding (PPB): | 91.82% |
| Volume Distribution (VD): | 0.874 | Fu: | 5.97% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.763 |
| CYP2C19-inhibitor: | 0.654 | CYP2C19-substrate: | 0.896 |
| CYP2C9-inhibitor: | 0.882 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.588 | CYP2D6-substrate: | 0.289 |
| CYP3A4-inhibitor: | 0.941 | CYP3A4-substrate: | 0.931 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.611 | Half-life (T1/2): | 0.093 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.946 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.112 |
| Rat Oral Acute Toxicity: | 0.984 | Maximum Recommended Daily Dose: | 0.904 |
| Skin Sensitization: | 0.055 | Carcinogencity: | 0.958 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.933 |
——————————————————————————————————————————
*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 | ||
 |
D02JNM |  |
0.225 | ||||
|
D0P0HT |  |
0.224 | ||||
|
D06YFA |  |
0.220 | ||||
|
D06XZW |  |
0.219 | ||||
|
D0U3SY |  |
0.219 | ||||
|
D05MQK |  |
0.214 | ||||
|
D0D2TN |  |
0.213 | ||||
|
D0C7JF |  |
0.213 | ||||
|
D02QJH |  |
0.211 | ||||
|
D0V4WD |  |
0.207 | ||||