NPs Basic Information
|
Name |
sclerketide F
|
| Molecular Formula | C23H28ClNO5 | |
| IUPAC Name* |
4-[5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoicacid
|
|
| SMILES |
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCCC(=O)O
|
|
| InChI |
InChI=1S/C23H28ClNO5/c1-5-14(2)11-15(3)8-9-16-12-17-18(13-25(16)10-6-7-19(26)27)21(28)23(4,30)22(29)20(17)24/h8-9,11-14,30H,5-7,10H2,1-4H3,(H,26,27)/b9-8+,15-11+/t14-,23+/m0/s1
|
|
| InChIKey |
OBEDYCXSMHBDNX-LSWGMGEWSA-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: | 433.93 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.431 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.186 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.582 | Plasma Protein Binding (PPB): | 90.91% |
| Volume Distribution (VD): | 0.757 | Fu: | 5.79% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.145 | CYP1A2-substrate: | 0.221 |
| CYP2C19-inhibitor: | 0.113 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.563 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.429 | CYP3A4-substrate: | 0.556 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 0.692 | Half-life (T1/2): | 0.914 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.226 | Human Hepatotoxicity (H-HT): | 0.883 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.158 |
| Rat Oral Acute Toxicity: | 0.377 | Maximum Recommended Daily Dose: | 0.874 |
| Skin Sensitization: | 0.832 | Carcinogencity: | 0.669 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.765 |
——————————————————————————————————————————
*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 | ||
| ENC006054 |  |
0.810 | D0WY9N |  |
0.226 | ||
| ENC002463 |  |
0.787 | D09QEI |  |
0.218 | ||
| ENC001870 |  |
0.684 | D0UU9Y |  |
0.217 | ||
| ENC003676 |  |
0.667 | D06FVX |  |
0.205 | ||
| ENC006052 |  |
0.653 | D06CVT |  |
0.201 | ||
| ENC003605 |  |
0.645 | D05QDC |  |
0.200 | ||
| ENC003626 |  |
0.582 | D0JE2E |  |
0.200 | ||
| ENC004762 |  |
0.513 | D0HD9K |  |
0.198 | ||
| ENC001841 |  |
0.505 | D04VEJ |  |
0.196 | ||
| ENC004761 |  |
0.495 | D06BLQ |  |
0.194 | ||