NPs Basic Information
|
Name |
Lasiodipline D
|
| Molecular Formula | C15H15N3O3S2 | |
| IUPAC Name* |
(1S,4R,5S)-5-hydroxy-4-(1H-indol-3-yl)-1,8-dimethyl-2,3-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
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| SMILES |
C[C@@]12C(=O)N[C@@]([C@H](SS1)C3=CNC4=CC=CC=C43)(C(=O)N2C)O
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|
| InChI |
InChI=1S/C15H15N3O3S2/c1-14-12(19)17-15(21,13(20)18(14)2)11(22-23-14)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,16,21H,1-2H3,(H,17,19)/t11-,14+,15-/m1/s1
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|
| InChIKey |
JXDYINKSODYJMC-BYCMXARLSA-N
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|
| Synonyms |
Lasiodipline D
|
|
| CAS | NA | |
| PubChem CID | 139587543 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 349.4 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 136.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 23 | QED Weighted: | 0.687 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.821 | MDCK Permeability: | 0.00000903 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.223 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.991 | Plasma Protein Binding (PPB): | 77.10% |
| Volume Distribution (VD): | 1.431 | Fu: | 30.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.226 | CYP1A2-substrate: | 0.731 |
| CYP2C19-inhibitor: | 0.877 | CYP2C19-substrate: | 0.837 |
| CYP2C9-inhibitor: | 0.809 | CYP2C9-substrate: | 0.754 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.109 |
| CYP3A4-inhibitor: | 0.651 | CYP3A4-substrate: | 0.939 |
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ADMET: Excretion
| Clearance (CL): | 9.754 | Half-life (T1/2): | 0.265 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.368 | Maximum Recommended Daily Dose: | 0.231 |
| Skin Sensitization: | 0.358 | Carcinogencity: | 0.199 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.581 |
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*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 | ||
| ENC004869 |  |
0.477 | D07RGW |  |
0.317 | ||
| ENC004868 |  |
0.422 | D08UMH |  |
0.314 | ||
| ENC003530 |  |
0.417 | D08EOD |  |
0.313 | ||
| ENC004345 |  |
0.409 | D05EJG |  |
0.309 | ||
| ENC005917 |  |
0.409 | D0K0KH |  |
0.289 | ||
| ENC005916 |  |
0.409 | D0W7WC |  |
0.279 | ||
| ENC004342 |  |
0.409 | D00YLW |  |
0.276 | ||
| ENC004343 |  |
0.409 | D0Y7RW |  |
0.276 | ||
| ENC004344 |  |
0.409 | D06BYV |  |
0.272 | ||
| ENC005918 |  |
0.407 | D0U5RT |  |
0.267 | ||