NPs Basic Information
|
Name |
Spirotryprostatin K
|
| Molecular Formula | C21H25N3O4 | |
| IUPAC Name* |
(3S,8aS)-3-[[(3S)-6-hydroxy-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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| SMILES |
CC(=CC[C@@]1(C2=C(C=C(C=C2)O)NC1=O)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
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| InChI |
InChI=1S/C21H25N3O4/c1-12(2)7-8-21(14-6-5-13(25)10-15(14)23-20(21)28)11-16-19(27)24-9-3-4-17(24)18(26)22-16/h5-7,10,16-17,25H,3-4,8-9,11H2,1-2H3,(H,22,26)(H,23,28)/t16-,17-,21-/m0/s1
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| InChIKey |
VKKSVIBSKZGZJM-FIKGOQFSSA-N
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| Synonyms |
Spirotryprostatin K
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|
| CAS | NA | |
| PubChem CID | 122379524 | |
| 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: | 383.4 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.458 | MDCK Permeability: | 0.00000326 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.924 |
| 30% Bioavailability (F30%): | 0.24 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.274 | Plasma Protein Binding (PPB): | 63.16% |
| Volume Distribution (VD): | 0.868 | Fu: | 29.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.429 |
| CYP2C19-inhibitor: | 0.122 | CYP2C19-substrate: | 0.426 |
| CYP2C9-inhibitor: | 0.172 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.244 | CYP3A4-substrate: | 0.408 |
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ADMET: Excretion
| Clearance (CL): | 11.686 | Half-life (T1/2): | 0.603 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.7 |
| Drug-inuced Liver Injury (DILI): | 0.114 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.789 | Maximum Recommended Daily Dose: | 0.863 |
| Skin Sensitization: | 0.092 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.261 |
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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 | ||
| ENC001926 |  |
0.505 | D0W6DG |  |
0.320 | ||
| ENC001941 |  |
0.495 | D0Q5NX |  |
0.284 | ||
| ENC003218 |  |
0.476 | D0U7GK |  |
0.248 | ||
| ENC005092 |  |
0.467 | D0A3ZU |  |
0.243 | ||
| ENC000867 |  |
0.467 | D0T3HY |  |
0.243 | ||
| ENC005206 |  |
0.467 | D04QWE |  |
0.241 | ||
| ENC005408 |  |
0.467 | D09ZIO |  |
0.241 | ||
| ENC002519 |  |
0.459 | D03XES |  |
0.233 | ||
| ENC002020 |  |
0.459 | D06YFA |  |
0.231 | ||
| ENC002535 |  |
0.457 | D0P6VV |  |
0.229 | ||