NPs Basic Information
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Name |
(5S,8S,9S)-8-benzoyl-2-[(1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
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| Molecular Formula | C22H25NO8 | |
| IUPAC Name* |
(5S,8S,9S)-8-benzoyl-2-[(1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
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| SMILES |
CCC=C[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O
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| InChI |
InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/t14-,15-,19-,21+,22+/m0/s1
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| InChIKey |
SLYDIPAXCVVRNY-DMSUYQCJSA-N
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| Synonyms |
PSEUROTIN A1
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| CAS | NA | |
| PubChem CID | 139587414 | |
| 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: | 431.4 | ALogp: | 0.5 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 142.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.276 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.146 | MDCK Permeability: | 0.00008800 |
| Pgp-inhibitor: | 0.732 | Pgp-substrate: | 0.034 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.925 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.764 | Plasma Protein Binding (PPB): | 85.42% |
| Volume Distribution (VD): | 0.747 | Fu: | 8.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.735 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.709 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.03 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.583 |
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ADMET: Excretion
| Clearance (CL): | 7.551 | Half-life (T1/2): | 0.159 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.205 |
| Rat Oral Acute Toxicity: | 0.293 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.76 | Carcinogencity: | 0.217 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.203 |
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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 | ||
 |
D08UMH |  |
0.279 | ||||
|
D0Y7RW |  |
0.272 | ||||
|
D07RGW |  |
0.267 | ||||
|
D0B7OD |  |
0.263 | ||||
|
D0E3WQ |  |
0.256 | ||||
|
D0U5RT |  |
0.252 | ||||
|
D0Z9NZ |  |
0.252 | ||||
|
D0E9WO |  |
0.252 | ||||
|
D0WV4M |  |
0.250 | ||||
|
D0QQ6Q |  |
0.248 | ||||