NPs Basic Information
|
Name |
2′-hydroxy-3′,4′-didehydropenicillide
|
| Molecular Formula | C21H22O7 | |
| IUPAC Name* |
2-(1,2-dihydroxy-3-methylbut-3-enyl)-6-hydroxy-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
|
|
| SMILES |
C=C(C)C(O)C(O)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2
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|
| InChI |
InChI=1S/C21H22O7/c1-10(2)17(23)18(24)13-5-6-15-16(20(13)26-4)21(25)27-9-12-7-11(3)8-14(22)19(12)28-15/h5-8,17-18,22-24H,1,9H2,2-4H3/t17-,18-/m0/s1
|
|
| InChIKey |
HHLSDNCZICXJDV-ROUUACIJSA-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: | 386.4 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.54 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.938 | MDCK Permeability: | 0.00001220 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.074 |
| Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 93.36% |
| Volume Distribution (VD): | 0.988 | Fu: | 5.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.543 | CYP1A2-substrate: | 0.79 |
| CYP2C19-inhibitor: | 0.159 | CYP2C19-substrate: | 0.574 |
| CYP2C9-inhibitor: | 0.117 | CYP2C9-substrate: | 0.637 |
| CYP2D6-inhibitor: | 0.47 | CYP2D6-substrate: | 0.319 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.362 |
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ADMET: Excretion
| Clearance (CL): | 10.287 | Half-life (T1/2): | 0.543 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.304 | AMES Toxicity: | 0.318 |
| Rat Oral Acute Toxicity: | 0.76 | Maximum Recommended Daily Dose: | 0.879 |
| Skin Sensitization: | 0.216 | Carcinogencity: | 0.558 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.154 |
| Respiratory Toxicity: | 0.359 |
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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 | ||
| ENC002740 |  |
1.000 | D0F7CS |  |
0.295 | ||
| ENC004016 |  |
0.786 | D07MGA |  |
0.292 | ||
| ENC004017 |  |
0.744 | D0L1JW |  |
0.289 | ||
| ENC001921 |  |
0.724 | D04UTT |  |
0.283 | ||
| ENC004018 |  |
0.705 | D06GCK |  |
0.283 | ||
| ENC002005 |  |
0.663 | D04TDQ |  |
0.268 | ||
| ENC006147 |  |
0.613 | D09DHY |  |
0.258 | ||
| ENC001927 |  |
0.577 | D0G4KG |  |
0.252 | ||
| ENC004019 |  |
0.576 | D0W8WB |  |
0.252 | ||
| ENC006146 |  |
0.537 | D06GIP |  |
0.250 | ||