NPs Basic Information
|
Name |
Azaspirofuran B
|
| Molecular Formula | C21H19NO7 | |
| IUPAC Name* |
(5S,8S,9R)-8-benzoyl-2-(5-ethylfuran-2-yl)-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
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|
| SMILES |
CCC1=CC=C(O1)C2=C(C(=O)[C@@]3(O2)[C@H]([C@@](NC3=O)(C(=O)C4=CC=CC=C4)O)O)C
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|
| InChI |
InChI=1S/C21H19NO7/c1-3-13-9-10-14(28-13)15-11(2)16(23)20(29-15)18(25)21(27,22-19(20)26)17(24)12-7-5-4-6-8-12/h4-10,18,25,27H,3H2,1-2H3,(H,22,26)/t18-,20-,21-/m1/s1
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|
| InChIKey |
MNZOUJCDZSUFOG-HMXCVIKNSA-N
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|
| Synonyms |
Azaspirofuran B
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|
| CAS | NA | |
| PubChem CID | 139587288 | |
| 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: | 397.4 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 126.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.526 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.906 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.294 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.536 | Plasma Protein Binding (PPB): | 93.10% |
| Volume Distribution (VD): | 2.068 | Fu: | 4.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.823 | CYP1A2-substrate: | 0.473 |
| CYP2C19-inhibitor: | 0.77 | CYP2C19-substrate: | 0.707 |
| CYP2C9-inhibitor: | 0.786 | CYP2C9-substrate: | 0.043 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.064 |
| CYP3A4-inhibitor: | 0.344 | CYP3A4-substrate: | 0.769 |
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ADMET: Excretion
| Clearance (CL): | 2.385 | Half-life (T1/2): | 0.085 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.103 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.162 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC002999 |  |
0.811 | D0E3OF |  |
0.295 | ||
| ENC002116 |  |
0.482 | D08UMH |  |
0.290 | ||
| ENC002724 |  |
0.477 | D0S7VO |  |
0.287 | ||
| ENC003742 |  |
0.477 | D05UWI |  |
0.286 | ||
| ENC003765 |  |
0.477 | D0QV5T |  |
0.284 | ||
| ENC005259 |  |
0.321 | D0Y7RW |  |
0.283 | ||
| ENC003514 |  |
0.315 | D02TJS |  |
0.280 | ||
| ENC005260 |  |
0.311 | D0P3JU |  |
0.279 | ||
| ENC004521 |  |
0.309 | D0W9WF |  |
0.279 | ||
| ENC004520 |  |
0.309 | D02IHW |  |
0.279 | ||