NPs Basic Information
|
Name |
Penicixanthene D
|
| Molecular Formula | C21H24O5 | |
| IUPAC Name* |
1-[2,6-dihydroxy-3-[(1R,4R)-4-hydroxy-8-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]butan-1-one
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|
| SMILES |
CCCC(=O)C1=C(C=CC(=C1O)[C@H]2CC[C@H](C3=C2C(=CC=C3)OC)O)O
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|
| InChI |
InChI=1S/C21H24O5/c1-3-5-16(23)20-17(24)11-9-13(21(20)25)12-8-10-15(22)14-6-4-7-18(26-2)19(12)14/h4,6-7,9,11-12,15,22,24-25H,3,5,8,10H2,1-2H3/t12-,15-/m1/s1
|
|
| InChIKey |
PDNKITHXMWOSQS-IUODEOHRSA-N
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|
| Synonyms |
Penicixanthene D
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|
| CAS | NA | |
| PubChem CID | 146683109 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 356.4 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.04 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.494 |
| 30% Bioavailability (F30%): | 0.908 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 97.89% |
| Volume Distribution (VD): | 0.538 | Fu: | 1.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.409 | CYP1A2-substrate: | 0.963 |
| CYP2C19-inhibitor: | 0.853 | CYP2C19-substrate: | 0.859 |
| CYP2C9-inhibitor: | 0.878 | CYP2C9-substrate: | 0.978 |
| CYP2D6-inhibitor: | 0.611 | CYP2D6-substrate: | 0.772 |
| CYP3A4-inhibitor: | 0.474 | CYP3A4-substrate: | 0.753 |
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ADMET: Excretion
| Clearance (CL): | 1.303 | Half-life (T1/2): | 0.284 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.112 |
| Drug-inuced Liver Injury (DILI): | 0.355 | AMES Toxicity: | 0.349 |
| Rat Oral Acute Toxicity: | 0.862 | Maximum Recommended Daily Dose: | 0.984 |
| Skin Sensitization: | 0.216 | Carcinogencity: | 0.189 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.312 |
| Respiratory Toxicity: | 0.791 |
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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 | ||
| ENC004094 |  |
0.469 | D0H6QU |  |
0.303 | ||
| ENC004095 |  |
0.469 | D07MGA |  |
0.279 | ||
| ENC002881 |  |
0.461 | D0R6BI |  |
0.272 | ||
| ENC005713 |  |
0.442 | D07VLY |  |
0.271 | ||
| ENC002628 |  |
0.442 | D0C9XJ |  |
0.271 | ||
| ENC004968 |  |
0.425 | D01XWG |  |
0.268 | ||
| ENC002976 |  |
0.416 | D0K0TC |  |
0.265 | ||
| ENC002122 |  |
0.392 | D0W6KM |  |
0.260 | ||
| ENC003960 |  |
0.392 | D0M8VE |  |
0.258 | ||
| ENC003961 |  |
0.392 | D0AZ8C |  |
0.250 | ||