NPs Basic Information
|
Name |
prenylcandidusin
|
| Molecular Formula | C30H32O6 | |
| IUPAC Name* |
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1,4,8-trimethoxy-7,8,9,10-tetrahydronaphtho[3,2-b][1]benzofuran-9-ol
|
|
| SMILES |
COc1c(-c2ccc(O)c(CC=C(C)C)c2)cc(OC)c2c1oc1cc3c(cc12)CC(O)C(OC)C3
|
|
| InChI |
InChI=1S/C30H32O6/c1-16(2)6-7-18-10-17(8-9-23(18)31)21-15-27(34-4)28-22-11-19-12-24(32)26(33-3)14-20(19)13-25(22)36-30(28)29(21)35-5/h6,8-11,13,15,24,26,31-32H,7,12,14H2,1-5H3
|
|
| InChIKey |
ALOXYZKUAOYGER-UHFFFAOYSA-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: | 488.58 | ALogp: | 6.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 81.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 36 | QED Weighted: | 0.323 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.96 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.462 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.042 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 87.09% |
| Volume Distribution (VD): | 0.428 | Fu: | 15.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.301 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.229 | CYP2C19-substrate: | 0.148 |
| CYP2C9-inhibitor: | 0.616 | CYP2C9-substrate: | 0.873 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.92 |
| CYP3A4-inhibitor: | 0.188 | CYP3A4-substrate: | 0.468 |
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ADMET: Excretion
| Clearance (CL): | 11.652 | Half-life (T1/2): | 0.115 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.759 |
| Drug-inuced Liver Injury (DILI): | 0.917 | AMES Toxicity: | 0.366 |
| Rat Oral Acute Toxicity: | 0.211 | Maximum Recommended Daily Dose: | 0.907 |
| Skin Sensitization: | 0.588 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.098 |
| Respiratory Toxicity: | 0.323 |
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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 | ||
| ENC002772 |  |
0.727 | D06GCK |  |
0.360 | ||
| ENC002760 |  |
0.693 | D0Q0PR |  |
0.333 | ||
| ENC002471 |  |
0.517 | D09DHY |  |
0.293 | ||
| ENC002758 |  |
0.500 | D05HSC |  |
0.287 | ||
| ENC005867 |  |
0.496 | D02LZB |  |
0.285 | ||
| ENC002776 |  |
0.484 | D0W8WB |  |
0.279 | ||
| ENC005880 |  |
0.475 | D01FFA |  |
0.277 | ||
| ENC002475 |  |
0.475 | D0Y7TS |  |
0.266 | ||
| ENC002452 |  |
0.472 | D0D4HN |  |
0.265 | ||
| ENC002453 |  |
0.468 | D0Y6CE |  |
0.265 | ||