NPs Basic Information
|
Name |
Asperpentyn
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
(1S,2R,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
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|
| SMILES |
CC(=C)C#CC1=C[C@@H]([C@@H]2[C@H]([C@@H]1O)O2)O
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|
| InChI |
InChI=1S/C11H12O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8-13H,1H2,2H3/t8-,9+,10+,11-/m0/s1
|
|
| InChIKey |
KPEYCTJGQFOOBS-ZDCRXTMVSA-N
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|
| Synonyms |
Asperpentyn; (1S,2R,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol; 119483-44-2
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|
| CAS | NA | |
| PubChem CID | 11480953 | |
| 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: | 192.21 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.431 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.028 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.536 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.132 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.14 | Plasma Protein Binding (PPB): | 69.28% |
| Volume Distribution (VD): | 1.321 | Fu: | 11.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.402 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.132 | CYP2C19-substrate: | 0.741 |
| CYP2C9-inhibitor: | 0.208 | CYP2C9-substrate: | 0.184 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.249 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.219 |
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ADMET: Excretion
| Clearance (CL): | 5.746 | Half-life (T1/2): | 0.604 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.946 |
| Drug-inuced Liver Injury (DILI): | 0.797 | AMES Toxicity: | 0.351 |
| Rat Oral Acute Toxicity: | 0.945 | Maximum Recommended Daily Dose: | 0.945 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.686 |
| Eye Corrosion: | 0.955 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.987 |
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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 | ||
| ENC002103 |  |
0.490 | D05ZYM |  |
0.203 | ||
| ENC004335 |  |
0.453 | D02HYK |  |
0.189 | ||
| ENC004334 |  |
0.453 | D03KXY |  |
0.186 | ||
| ENC003298 |  |
0.400 | D0H3WI |  |
0.183 | ||
| ENC002872 |  |
0.382 | D0S7DV |  |
0.183 | ||
| ENC004553 |  |
0.371 | D0G5AG |  |
0.178 | ||
| ENC004552 |  |
0.352 | D0Z4EI |  |
0.175 | ||
| ENC004558 |  |
0.347 | D05ZJG |  |
0.170 | ||
| ENC006076 |  |
0.310 | D07NSU |  |
0.169 | ||
| ENC004551 |  |
0.308 | D0H2RI |  |
0.169 | ||