NPs Basic Information
|
Name |
Sclerazaphilone H
|
| Molecular Formula | C22H29ClO5 | |
| IUPAC Name* |
5-chloro-7-hydroxy-3-(7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8-prop-1-en-2-yloxy-8,8a-dihydro-1H-isochromen-6-one
|
|
| SMILES |
C=C(C)OC1C2COC(C=CC(C)=CC(C)CCO)=CC2=C(Cl)C(=O)C1(C)O
|
|
| InChI |
InChI=1S/C22H29ClO5/c1-13(2)28-21-18-12-27-16(7-6-14(3)10-15(4)8-9-24)11-17(18)19(23)20(25)22(21,5)26/h6-7,10-11,15,18,21,24,26H,1,8-9,12H2,2-5H3/b7-6+,14-10+/t15-,18+,21+,22-/m0/s1
|
|
| InChIKey |
LLCJERAVVRSFBR-SILTVVNUSA-N
|
|
| Synonyms |
NA
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|
| 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: | 408.92 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.48 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.183 | Pgp-substrate: | 0.203 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.934 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 87.65% |
| Volume Distribution (VD): | 2.621 | Fu: | 6.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.113 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.061 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.067 |
| CYP3A4-inhibitor: | 0.822 | CYP3A4-substrate: | 0.748 |
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ADMET: Excretion
| Clearance (CL): | 8.895 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.293 |
| Drug-inuced Liver Injury (DILI): | 0.929 | AMES Toxicity: | 0.801 |
| Rat Oral Acute Toxicity: | 0.898 | Maximum Recommended Daily Dose: | 0.968 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.292 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
| ENC005596 |  |
0.795 | D0S7WX |  |
0.211 | ||
| ENC005431 |  |
0.753 | D0E9KA |  |
0.198 | ||
| ENC001877 |  |
0.729 | D05QDC |  |
0.198 | ||
| ENC001871 |  |
0.729 | D02DGU |  |
0.196 | ||
| ENC001875 |  |
0.655 | D00DKK |  |
0.196 | ||
| ENC005432 |  |
0.584 | D0G3PI |  |
0.196 | ||
| ENC005433 |  |
0.573 | D0B1IP |  |
0.189 | ||
| ENC005435 |  |
0.527 | D04VIS |  |
0.182 | ||
| ENC005436 |  |
0.527 | D0H6VY |  |
0.181 | ||
| ENC001884 |  |
0.489 | D0H2MO |  |
0.181 | ||