NPs Basic Information
|
Name |
Sclerazaphilone G
|
| Molecular Formula | C23H28O5 | |
| IUPAC Name* |
3-acetyl-6-(3,5-dimethylhepta-1,3-dienyl)-9a-methyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
|
|
| SMILES |
CCC(C)C=C(C)C=CC1=CC2=C(CO1)C(=O)C1(C)OC(=O)C(C(C)=O)C1C2
|
|
| InChI |
InChI=1S/C23H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-10,13,19-20H,6,11-12H2,1-5H3/b8-7+,14-9+/t13-,19+,20-,23-/m0/s1
|
|
| InChIKey |
PEPIUEQVPUZTPI-CLEAALBXSA-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: | 384.47 | ALogp: | 3.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.396 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.859 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.944 |
| 30% Bioavailability (F30%): | 0.154 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.318 | Plasma Protein Binding (PPB): | 92.80% |
| Volume Distribution (VD): | 1.76 | Fu: | 6.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.149 | CYP1A2-substrate: | 0.35 |
| CYP2C19-inhibitor: | 0.781 | CYP2C19-substrate: | 0.903 |
| CYP2C9-inhibitor: | 0.606 | CYP2C9-substrate: | 0.041 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.228 |
| CYP3A4-inhibitor: | 0.925 | CYP3A4-substrate: | 0.84 |
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ADMET: Excretion
| Clearance (CL): | 12.586 | Half-life (T1/2): | 0.2 |
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ADMET: Toxicity
| hERG Blockers: | 0.25 | Human Hepatotoxicity (H-HT): | 0.915 |
| Drug-inuced Liver Injury (DILI): | 0.484 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.555 | Maximum Recommended Daily Dose: | 0.953 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.332 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.577 |
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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 | ||
| ENC002208 |  |
0.574 | D0B1IP |  |
0.217 | ||
| ENC002331 |  |
0.540 | D00DKK |  |
0.216 | ||
| ENC001877 |  |
0.480 | D0G3PI |  |
0.216 | ||
| ENC001871 |  |
0.480 | D02DGU |  |
0.216 | ||
| ENC002010 |  |
0.453 | D0S7WX |  |
0.209 | ||
| ENC001841 |  |
0.451 | D05QDC |  |
0.207 | ||
| ENC001875 |  |
0.443 | D0F2AK |  |
0.202 | ||
| ENC002178 |  |
0.437 | D0L7AS |  |
0.200 | ||
| ENC002613 |  |
0.426 | D0V2JK |  |
0.200 | ||
| ENC001884 |  |
0.423 | D0EP0C |  |
0.198 | ||