NPs Basic Information
|
Name |
Cladosporin B
|
| Molecular Formula | C22H22N2O4S2 | |
| IUPAC Name* |
[(1R,4S,5S,11R)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,14,16,18-pentaen-5-yl] acetate
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| SMILES |
CC(=O)O[C@H]1C=CC=C2[C@@H]1N3C(=O)[C@@]4(CC5=CC=CC=C5N4C(=O)[C@@]3(C2)SC)SC
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|
| InChI |
InChI=1S/C22H22N2O4S2/c1-13(25)28-17-10-6-8-15-12-22(30-3)19(26)23-16-9-5-4-7-14(16)11-21(23,29-2)20(27)24(22)18(15)17/h4-10,17-18H,11-12H2,1-3H3/t17-,18-,21+,22+/m0/s1
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| InChIKey |
ZHUVKAWBEQDOLB-MOXQZVSFSA-N
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|
| Synonyms |
Cladosporin B
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|
| CAS | NA | |
| PubChem CID | 86290841 | |
| 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: | 442.6 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 118.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.668 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.842 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.602 | Plasma Protein Binding (PPB): | 93.92% |
| Volume Distribution (VD): | 1.207 | Fu: | 10.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.841 | CYP2C19-substrate: | 0.942 |
| CYP2C9-inhibitor: | 0.943 | CYP2C9-substrate: | 0.117 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.817 | CYP3A4-substrate: | 0.974 |
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ADMET: Excretion
| Clearance (CL): | 6.608 | Half-life (T1/2): | 0.609 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.262 |
| Drug-inuced Liver Injury (DILI): | 0.988 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.858 | Maximum Recommended Daily Dose: | 0.703 |
| Skin Sensitization: | 0.801 | Carcinogencity: | 0.874 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.83 |
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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 | ||
| ENC003438 |  |
0.477 | D0OB1J |  |
0.279 | ||
| ENC000993 |  |
0.417 | D0QL3P |  |
0.266 | ||
| ENC005509 |  |
0.382 | D0H8FH |  |
0.261 | ||
| ENC006009 |  |
0.382 | D0W7RJ |  |
0.256 | ||
| ENC005510 |  |
0.364 | D0T6WT |  |
0.250 | ||
| ENC003439 |  |
0.339 | D08EOD |  |
0.250 | ||
| ENC003595 |  |
0.328 | D0E3WQ |  |
0.246 | ||
| ENC003617 |  |
0.314 | D04QZD |  |
0.243 | ||
| ENC004039 |  |
0.308 | D0U3EC |  |
0.237 | ||
| ENC002354 |  |
0.288 | D06EQP |  |
0.233 | ||