NPs Basic Information
|
Name |
Cladosin M
|
| Molecular Formula | C13H17NO4 | |
| IUPAC Name* |
2-(2-hydroxypropyl)-7-propan-2-ylidene-2,3-dihydropyrano[2,3-c]pyrrole-4,5-dione
|
|
| SMILES |
CC(C)=C1NC(=O)C2=C1OC(CC(C)O)CC2=O
|
|
| InChI |
InChI=1S/C13H17NO4/c1-6(2)11-12-10(13(17)14-11)9(16)5-8(18-12)4-7(3)15/h7-8,15H,4-5H2,1-3H3,(H,14,17)/t7-,8+/m0/s1
|
|
| InChIKey |
GQZAPSUGCBOUAP-JGVFFNPUSA-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: | 251.28 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.723 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00000980 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.217 |
| Human Intestinal Absorption (HIA): | 0.114 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.143 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 86.96% |
| Volume Distribution (VD): | 0.93 | Fu: | 12.73% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.121 | CYP2C19-substrate: | 0.212 |
| CYP2C9-inhibitor: | 0.389 | CYP2C9-substrate: | 0.811 |
| CYP2D6-inhibitor: | 0.15 | CYP2D6-substrate: | 0.53 |
| CYP3A4-inhibitor: | 0.121 | CYP3A4-substrate: | 0.319 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.55 | Half-life (T1/2): | 0.7 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.661 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.768 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.187 | Carcinogencity: | 0.681 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.916 |
——————————————————————————————————————————
*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 | ||
| ENC005515 |  |
1.000 | D0A4JK |  |
0.208 | ||
| ENC003884 |  |
0.424 | D0R2KF |  |
0.207 | ||
| ENC003527 |  |
0.357 | D0R6BR |  |
0.200 | ||
| ENC003526 |  |
0.347 | D0F0YZ |  |
0.200 | ||
| ENC003734 |  |
0.347 | D00MYT |  |
0.200 | ||
| ENC005091 |  |
0.333 | D0Q4XQ |  |
0.194 | ||
| ENC002866 |  |
0.301 | D0S5CH |  |
0.192 | ||
| ENC002513 |  |
0.276 | D05TMQ |  |
0.192 | ||
| ENC002512 |  |
0.276 | D05OQJ |  |
0.188 | ||
| ENC005388 |  |
0.276 | D0H3TD |  |
0.186 | ||