NPs Basic Information
|
Name |
Leptosphin A
|
| Molecular Formula | C15H16O2S | |
| IUPAC Name* |
(5S)-3-(hydroxymethyl)-4,5-dimethyl-6,7-dihydro-5H-benzo[f][1]benzothiol-8-one
|
|
| SMILES |
C[C@H]1CCC(=O)C2=CC3=C(C(=C12)C)C(=CS3)CO
|
|
| InChI |
InChI=1S/C15H16O2S/c1-8-3-4-12(17)11-5-13-15(9(2)14(8)11)10(6-16)7-18-13/h5,7-8,16H,3-4,6H2,1-2H3/t8-/m0/s1
|
|
| InChIKey |
RFOVZVUDHBZNBJ-QMMMGPOBSA-N
|
|
| Synonyms |
Leptosphin A
|
|
| CAS | NA | |
| PubChem CID | 146683426 | |
| 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: | 260.4 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.822 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.706 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.219 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.912 | Plasma Protein Binding (PPB): | 92.93% |
| Volume Distribution (VD): | 1.184 | Fu: | 5.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.84 |
| CYP2C19-inhibitor: | 0.677 | CYP2C19-substrate: | 0.527 |
| CYP2C9-inhibitor: | 0.273 | CYP2C9-substrate: | 0.669 |
| CYP2D6-inhibitor: | 0.702 | CYP2D6-substrate: | 0.711 |
| CYP3A4-inhibitor: | 0.294 | CYP3A4-substrate: | 0.354 |
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ADMET: Excretion
| Clearance (CL): | 8.17 | Half-life (T1/2): | 0.323 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.259 |
| Drug-inuced Liver Injury (DILI): | 0.218 | AMES Toxicity: | 0.879 |
| Rat Oral Acute Toxicity: | 0.237 | Maximum Recommended Daily Dose: | 0.959 |
| Skin Sensitization: | 0.772 | Carcinogencity: | 0.922 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.899 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC005327 |  |
0.320 | D0P4MT |  |
0.250 | ||
| ENC004364 |  |
0.310 | D0YH0N |  |
0.247 | ||
| ENC001823 |  |
0.300 | D0JL2K |  |
0.235 | ||
| ENC004895 |  |
0.299 | D0J4IX |  |
0.204 | ||
| ENC001952 |  |
0.297 | D02KOF |  |
0.204 | ||
| ENC005721 |  |
0.290 | D0O1UZ |  |
0.202 | ||
| ENC004006 |  |
0.289 | D0K7WK |  |
0.202 | ||
| ENC006141 |  |
0.284 | D0YG7M |  |
0.200 | ||
| ENC002432 |  |
0.284 | D0P1FO |  |
0.200 | ||
| ENC005720 |  |
0.284 | D00IUG |  |
0.200 | ||