NPs Basic Information
|
Name |
penicophenone A
|
| Molecular Formula | C18H24O5 | |
| IUPAC Name* |
1-(4',5-dihydroxy-3,6',8-trimethylspiro[3,4-dihydrochromene-2,2'-oxane]-6-yl)ethanone
|
|
| SMILES |
CC(=O)c1cc(C)c2c(c1O)CC(C)C1(CC(O)CC(C)O1)O2
|
|
| InChI |
InChI=1S/C18H24O5/c1-9-5-14(12(4)19)16(21)15-6-10(2)18(23-17(9)15)8-13(20)7-11(3)22-18/h5,10-11,13,20-21H,6-8H2,1-4H3/t10-,11+,13-,18+/m0/s1
|
|
| InChIKey |
FZWHMZVDENMQBC-GJPRJAGVSA-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: | 320.39 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.774 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.718 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.644 | Plasma Protein Binding (PPB): | 94.39% |
| Volume Distribution (VD): | 0.883 | Fu: | 4.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.082 | CYP1A2-substrate: | 0.818 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.879 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.699 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.337 |
| CYP3A4-inhibitor: | 0.079 | CYP3A4-substrate: | 0.669 |
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ADMET: Excretion
| Clearance (CL): | 17.103 | Half-life (T1/2): | 0.353 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.68 |
| Drug-inuced Liver Injury (DILI): | 0.142 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.24 | Maximum Recommended Daily Dose: | 0.511 |
| Skin Sensitization: | 0.873 | Carcinogencity: | 0.852 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.077 |
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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 | ||
| ENC001498 |  |
0.357 | D0W2EK |  |
0.228 | ||
| ENC005762 |  |
0.333 | D01XWG |  |
0.222 | ||
| ENC004893 |  |
0.333 | D01XDL |  |
0.221 | ||
| ENC004817 |  |
0.298 | D0P0HT |  |
0.218 | ||
| ENC003259 |  |
0.284 | D04SFH |  |
0.215 | ||
| ENC001084 |  |
0.283 | D0F1EX |  |
0.212 | ||
| ENC002088 |  |
0.282 | D0W6DG |  |
0.212 | ||
| ENC003297 |  |
0.281 | D02JNM |  |
0.210 | ||
| ENC004364 |  |
0.280 | D0Y2YP |  |
0.207 | ||
| ENC004789 |  |
0.275 | D0D2TN |  |
0.205 | ||