NPs Basic Information
|
Name |
aspochalasin H1
|
| Molecular Formula | C24H35NO5 | |
| IUPAC Name* |
6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,13-diene-2,19-dione
|
|
| SMILES |
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C2OC2C(O)C(O)CC1
|
|
| InChI |
InChI=1S/C24H35NO5/c1-11(2)8-16-18-14(5)13(4)10-15-9-12(3)6-7-17(26)19(27)20-21(30-20)22(28)24(15,18)23(29)25-16/h9-11,14-21,26-27H,6-8H2,1-5H3,(H,25,29)/b12-9+/t14-,15+,16+,17-,18+,19+,20+,21+,24+/m1/s1
|
|
| InChIKey |
MJNAZPNWAXZOTC-DJTHNKMKSA-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: | 417.55 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.365 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.898 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.954 |
| Human Intestinal Absorption (HIA): | 0.467 | 20% Bioavailability (F20%): | 0.05 |
| 30% Bioavailability (F30%): | 0.335 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.863 | Plasma Protein Binding (PPB): | 91.95% |
| Volume Distribution (VD): | 1.837 | Fu: | 5.16% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.258 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.842 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.205 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.567 | CYP3A4-substrate: | 0.474 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.044 | Half-life (T1/2): | 0.038 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.428 |
| Drug-inuced Liver Injury (DILI): | 0.304 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.066 |
| Skin Sensitization: | 0.02 | Carcinogencity: | 0.081 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.965 |
——————————————————————————————————————————
*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 | ||
| ENC004242 |  |
0.710 | D0W2EK |  |
0.259 | ||
| ENC001855 |  |
0.622 | D0K7LU |  |
0.238 | ||
| ENC002636 |  |
0.622 | D0E9KA |  |
0.235 | ||
| ENC003740 |  |
0.608 | D0R2KF |  |
0.234 | ||
| ENC005825 |  |
0.608 | D0D2TN |  |
0.222 | ||
| ENC004462 |  |
0.606 | D03KXY |  |
0.212 | ||
| ENC005810 |  |
0.558 | D04SFH |  |
0.211 | ||
| ENC002049 |  |
0.514 | D06WTZ |  |
0.211 | ||
| ENC003433 |  |
0.495 | D0K7HU |  |
0.210 | ||
| ENC005809 |  |
0.464 | D04QNO |  |
0.210 | ||