NPs Basic Information
|
Name |
Chaetomugilin S
|
| Molecular Formula | C25H31ClO5 | |
| IUPAC Name* |
8-chloro-13-hydroxy-10,14,15-trimethyl-5-(3-methylpent-1-enyl)-11,16-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-2,5,7-triene-9,17-dione
|
|
| SMILES |
CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OCC4(O)C(C)C(C)OC(=O)C4C3C2=CC1
|
|
| InChI |
InChI=1S/C25H31ClO5/c1-6-13(2)7-8-16-9-10-17-18(11-16)21(26)22(27)24(5)19(17)20-23(28)31-15(4)14(3)25(20,29)12-30-24/h7-8,10-11,13-15,19-20,29H,6,9,12H2,1-5H3/b8-7+/t13-,14-,15-,19+,20-,24-,25-/m0/s1
|
|
| InChIKey |
LJEFIKZETXTLBQ-MLRCCODPSA-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: | 446.97 | ALogp: | 4.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.629 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.797 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.014 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.779 | Plasma Protein Binding (PPB): | 97.79% |
| Volume Distribution (VD): | 2.205 | Fu: | 3.25% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.921 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.065 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.283 |
| CYP3A4-inhibitor: | 0.701 | CYP3A4-substrate: | 0.799 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 14.486 | Half-life (T1/2): | 0.038 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.292 |
| Drug-inuced Liver Injury (DILI): | 0.878 | AMES Toxicity: | 0.105 |
| Rat Oral Acute Toxicity: | 0.812 | Maximum Recommended Daily Dose: | 0.888 |
| Skin Sensitization: | 0.038 | Carcinogencity: | 0.63 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.953 |
——————————————————————————————————————————
*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 | ||
| ENC002532 |  |
0.634 | D0G6AB |  |
0.227 | ||
| ENC002533 |  |
0.585 | D0K7LU |  |
0.220 | ||
| ENC002501 |  |
0.518 | D0I5DS |  |
0.208 | ||
| ENC004258 |  |
0.505 | D0C1SF |  |
0.202 | ||
| ENC002529 |  |
0.468 | D0C8HR |  |
0.199 | ||
| ENC002613 |  |
0.434 | D0D2TN |  |
0.198 | ||
| ENC004760 |  |
0.383 | D06WTZ |  |
0.197 | ||
| ENC002612 |  |
0.381 | D06AEO |  |
0.192 | ||
| ENC005844 |  |
0.374 | D0L7LC |  |
0.190 | ||
| ENC005878 |  |
0.374 | D02GAC |  |
0.189 | ||