NPs Basic Information
|
Name |
Talarolutin D
|
| Molecular Formula | C21H28O5 | |
| IUPAC Name* |
(1R,2R,7R,10R,14R)-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
|
|
| SMILES |
C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@]4([C@@]([C@H]3C2)(C(=O)C=CC4(C)C)C)O)C
|
|
| InChI |
InChI=1S/C21H28O5/c1-12-10-14(22)13-11-15-19(4,26-17(13)25-12)8-9-21(24)18(2,3)7-6-16(23)20(15,21)5/h6-7,12,15,24H,8-11H2,1-5H3/t12-,15+,19-,20+,21-/m1/s1
|
|
| InChIKey |
AXKTZQUAUIMSFK-RMNCOZFSSA-N
|
|
| Synonyms |
alarolutin D; Talarolutin D; J3.580.497H
|
|
| CAS | NA | |
| PubChem CID | 132529128 | |
| 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: | 360.4 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.71 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.753 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.341 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.394 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.414 | Plasma Protein Binding (PPB): | 75.69% |
| Volume Distribution (VD): | 1.064 | Fu: | 25.35% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.299 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.575 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.035 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.028 |
| CYP3A4-inhibitor: | 0.425 | CYP3A4-substrate: | 0.85 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.713 | Half-life (T1/2): | 0.431 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.484 |
| Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.745 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.91 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.94 |
——————————————————————————————————————————
*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 | ||
| ENC003408 |  |
0.682 | D0K7LU |  |
0.266 | ||
| ENC003406 |  |
0.556 | D0C7JF |  |
0.257 | ||
| ENC003407 |  |
0.505 | D0G6AB |  |
0.257 | ||
| ENC003231 |  |
0.393 | D0P0HT |  |
0.257 | ||
| ENC002037 |  |
0.353 | D0D2VS |  |
0.248 | ||
| ENC003910 |  |
0.341 | D02JNM |  |
0.246 | ||
| ENC005189 |  |
0.333 | D0I5DS |  |
0.243 | ||
| ENC005317 |  |
0.333 | D0D2TN |  |
0.243 | ||
| ENC000932 |  |
0.328 | D04GJN |  |
0.243 | ||
| ENC002749 |  |
0.324 | D0G8BV |  |
0.241 | ||