NPs Basic Information
|
Name |
Gartryprostatin B
|
| Molecular Formula | C26H31N3O6 | |
| IUPAC Name* |
(1R,13S,16R,22S,25S)-16-hydroxy-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione
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| SMILES |
CC1(C=CC2=C(O1)C=CC3=C2N[C@]45[C@]3(C[C@@H]6N4C(=O)[C@@]7(CCCN7C6=O)O)O[C@@H](C5(C)C)CO)C
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| InChI |
InChI=1S/C26H31N3O6/c1-22(2)10-8-14-17(34-22)7-6-15-19(14)27-26-23(3,4)18(13-30)35-24(15,26)12-16-20(31)28-11-5-9-25(28,33)21(32)29(16)26/h6-8,10,16,18,27,30,33H,5,9,11-13H2,1-4H3/t16-,18+,24+,25+,26-/m0/s1
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| InChIKey |
NWGFWOCPCGSAFK-NKSHKIKBSA-N
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|
| Synonyms |
Gartryprostatin B
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|
| CAS | NA | |
| PubChem CID | 146682777 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 481.5 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 7 |
| Heavy Atoms: | 35 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.08 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.899 |
| 30% Bioavailability (F30%): | 0.951 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.187 | Plasma Protein Binding (PPB): | 75.84% |
| Volume Distribution (VD): | 1.38 | Fu: | 21.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.419 | CYP2C19-substrate: | 0.891 |
| CYP2C9-inhibitor: | 0.888 | CYP2C9-substrate: | 0.119 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.963 | CYP3A4-substrate: | 0.966 |
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ADMET: Excretion
| Clearance (CL): | 8.032 | Half-life (T1/2): | 0.309 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.717 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.897 | Maximum Recommended Daily Dose: | 0.892 |
| Skin Sensitization: | 0.481 | Carcinogencity: | 0.979 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.719 |
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*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 |  |
0.252 | ||||
|
D02QJH |  |
0.245 | ||||
|
D06YFA |  |
0.234 | ||||
|
D02IQY |  |
0.227 | ||||
|
D0IL7L |  |
0.226 | ||||
|
D0P0HT |  |
0.225 | ||||
|
D08PIQ |  |
0.223 | ||||
|
D0I5DS |  |
0.223 | ||||
|
D0W7RJ |  |
0.223 | ||||
|
D0Y2YP |  |
0.223 | ||||