NPs Basic Information
|
Name |
penicillol B
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
8-hydroxy-6-methoxy-6'-methylspiro[4H-isochromene-3,2'-oxane]-1,4'-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)CC1(CC(=O)CC(C)O1)OC2=O
|
|
| InChI |
InChI=1S/C15H16O6/c1-8-3-10(16)7-15(20-8)6-9-4-11(19-2)5-12(17)13(9)14(18)21-15/h4-5,8,17H,3,6-7H2,1-2H3/t8-,15-/m0/s1
|
|
| InChIKey |
YJZRXAXZEZDGEJ-AYVTZFPOSA-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: | 292.29 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.798 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.592 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.163 | Plasma Protein Binding (PPB): | 75.76% |
| Volume Distribution (VD): | 0.736 | Fu: | 10.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.39 | CYP1A2-substrate: | 0.625 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.785 |
| CYP2C9-inhibitor: | 0.192 | CYP2C9-substrate: | 0.778 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.669 |
| CYP3A4-inhibitor: | 0.531 | CYP3A4-substrate: | 0.323 |
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ADMET: Excretion
| Clearance (CL): | 15.453 | Half-life (T1/2): | 0.735 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.361 |
| Drug-inuced Liver Injury (DILI): | 0.911 | AMES Toxicity: | 0.208 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.096 |
| Respiratory Toxicity: | 0.291 |
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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 | ||
| ENC000757 |  |
0.547 | D0C1SF |  |
0.268 | ||
| ENC003022 |  |
0.507 | D07MGA |  |
0.266 | ||
| ENC005762 |  |
0.506 | D0J4IX |  |
0.250 | ||
| ENC005309 |  |
0.455 | D0L7AS |  |
0.234 | ||
| ENC005111 |  |
0.455 | D0L1JW |  |
0.232 | ||
| ENC005005 |  |
0.444 | D03SKD |  |
0.230 | ||
| ENC003954 |  |
0.438 | D0X5KF |  |
0.222 | ||
| ENC003953 |  |
0.438 | D09PJX |  |
0.220 | ||
| ENC004824 |  |
0.438 | D04JHN |  |
0.216 | ||
| ENC002171 |  |
0.438 | D02NSF |  |
0.212 | ||