NPs Basic Information
|
Name |
penicillol A
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
4',8-dihydroxy-6-methoxy-6'-methylspiro[2,4-dihydronaphthalene-3,2'-oxane]-1-one
|
|
| SMILES |
COc1cc(O)c2c(c1)CC1(CC2=O)CC(O)CC(C)O1
|
|
| InChI |
InChI=1S/C16H20O5/c1-9-3-11(17)7-16(21-9)6-10-4-12(20-2)5-13(18)15(10)14(19)8-16/h4-5,9,11,17-18H,3,6-8H2,1-2H3/t9-,11-,16+/m0/s1
|
|
| InChIKey |
FLJOUEWIVWYYPM-KJRLAJNESA-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: | 292.33 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.831 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.593 |
| Human Intestinal Absorption (HIA): | 0.062 | 20% Bioavailability (F20%): | 0.06 |
| 30% Bioavailability (F30%): | 0.817 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.734 | Plasma Protein Binding (PPB): | 57.36% |
| Volume Distribution (VD): | 2.067 | Fu: | 22.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.159 | CYP1A2-substrate: | 0.762 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.85 |
| CYP2C9-inhibitor: | 0.061 | CYP2C9-substrate: | 0.516 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.424 |
| CYP3A4-inhibitor: | 0.436 | CYP3A4-substrate: | 0.511 |
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ADMET: Excretion
| Clearance (CL): | 15.418 | Half-life (T1/2): | 0.459 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.338 |
| Drug-inuced Liver Injury (DILI): | 0.432 | AMES Toxicity: | 0.575 |
| Rat Oral Acute Toxicity: | 0.444 | Maximum Recommended Daily Dose: | 0.906 |
| Skin Sensitization: | 0.472 | Carcinogencity: | 0.497 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.044 |
| Respiratory Toxicity: | 0.514 |
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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 | ||
| ENC005763 |  |
0.506 | D07MGA |  |
0.266 | ||
| ENC000757 |  |
0.478 | D0J4IX |  |
0.250 | ||
| ENC002669 |  |
0.443 | D03SKD |  |
0.242 | ||
| ENC002607 |  |
0.438 | D0R9VR |  |
0.242 | ||
| ENC002159 |  |
0.438 | D02NSF |  |
0.237 | ||
| ENC002695 |  |
0.438 | D0X5KF |  |
0.235 | ||
| ENC004130 |  |
0.436 | D09PJX |  |
0.232 | ||
| ENC005005 |  |
0.427 | D0J1ML |  |
0.230 | ||
| ENC006043 |  |
0.423 | D04JHN |  |
0.229 | ||
| ENC006047 |  |
0.423 | D01XWG |  |
0.229 | ||