NPs Basic Information
|
Name |
(3R,4R,5S,6R,10R)-penicillospirone
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
4,6-dihydroxy-3-methyl-10-prop-1-enyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione
|
|
| SMILES |
CC=CC1C=CC(=O)C(O)C12C(=O)OC(C)C2O
|
|
| InChI |
InChI=1S/C13H16O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-8,10-11,15-16H,1-2H3/b4-3+/t7-,8-,10+,11+,13+/m1/s1
|
|
| InChIKey |
KRDUCTYOAPQUHL-MDJBZBTRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 252.27 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.52 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.816 | MDCK Permeability: | 0.00009360 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.142 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.192 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 29.32% |
| Volume Distribution (VD): | 0.48 | Fu: | 62.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.495 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.797 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.292 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.292 |
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ADMET: Excretion
| Clearance (CL): | 8.515 | Half-life (T1/2): | 0.369 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.121 |
| Drug-inuced Liver Injury (DILI): | 0.081 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.237 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.185 | Carcinogencity: | 0.791 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.072 |
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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 | ||
| ENC001761 |  |
0.627 | D03KXY |  |
0.257 | ||
| ENC005952 |  |
0.627 | D0K7LU |  |
0.228 | ||
| ENC001883 |  |
0.345 | D0Y7DP |  |
0.221 | ||
| ENC005124 |  |
0.345 | D03TGJ |  |
0.214 | ||
| ENC005640 |  |
0.292 | D0G6AB |  |
0.209 | ||
| ENC003396 |  |
0.292 | D00HCQ |  |
0.196 | ||
| ENC001414 |  |
0.289 | D0R2KF |  |
0.193 | ||
| ENC001753 |  |
0.288 | D0E9KA |  |
0.193 | ||
| ENC004776 |  |
0.288 | D07XSN |  |
0.190 | ||
| ENC004028 |  |
0.287 | D0CL9S |  |
0.190 | ||