NPs Basic Information
|
Name |
penicillidione B
|
| Molecular Formula | C17H19NO4 | |
| IUPAC Name* |
5-ethyl-2-hydroxy-6-[(2-hydroxyanilino)methylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
|
|
| SMILES |
CCC1=C(C)C(=O)C(C)(O)C(=O)C1=CNc1ccccc1O
|
|
| InChI |
InChI=1S/C17H19NO4/c1-4-11-10(2)15(20)17(3,22)16(21)12(11)9-18-13-7-5-6-8-14(13)19/h5-9,18-19,22H,4H2,1-3H3/b12-9-/t17-/m1/s1
|
|
| InChIKey |
SPFYZAIZXBJIJS-QJWNTBNXSA-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: | 301.34 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.454 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.724 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.945 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.685 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.718 | Plasma Protein Binding (PPB): | 80.93% |
| Volume Distribution (VD): | 0.973 | Fu: | 11.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.13 | CYP1A2-substrate: | 0.356 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.654 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.876 | CYP3A4-substrate: | 0.867 |
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ADMET: Excretion
| Clearance (CL): | 4.922 | Half-life (T1/2): | 0.533 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.074 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.283 |
| Rat Oral Acute Toxicity: | 0.922 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.183 | Carcinogencity: | 0.733 |
| Eye Corrosion: | 0.879 | Eye Irritation: | 0.51 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC005259 |  |
0.618 | D03GET |  |
0.284 | ||
| ENC006124 |  |
0.333 | D01PZD |  |
0.279 | ||
| ENC003736 |  |
0.311 | D06LYG |  |
0.272 | ||
| ENC004520 |  |
0.309 | D07RGW |  |
0.272 | ||
| ENC004521 |  |
0.309 | D08UMH |  |
0.271 | ||
| ENC004045 |  |
0.306 | D09OZC |  |
0.270 | ||
| ENC004048 |  |
0.296 | D05FTJ |  |
0.267 | ||
| ENC002717 |  |
0.296 | D08EOD |  |
0.266 | ||
| ENC001111 |  |
0.292 | D07HBX |  |
0.265 | ||
| ENC002999 |  |
0.291 | D0Y7RW |  |
0.262 | ||