NPs Basic Information
|
Name |
Sclerazaphilone I
|
| Molecular Formula | C24H31ClO6 | |
| IUPAC Name* |
[7-(5-chloro-7-hydroxy-7-methyl-6-oxo-8-prop-1-en-2-yloxy-8,8a-dihydro-1H-isochromen-3-yl)-3,5-dimethylhepta-4,6-dienyl]acetate
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|
| SMILES |
C=C(C)OC1C2COC(C=CC(C)=CC(C)CCOC(C)=O)=CC2=C(Cl)C(=O)C1(C)O
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|
| InChI |
InChI=1S/C24H31ClO6/c1-14(2)31-23-20-13-30-18(12-19(20)21(25)22(27)24(23,6)28)8-7-15(3)11-16(4)9-10-29-17(5)26/h7-8,11-12,16,20,23,28H,1,9-10,13H2,2-6H3/b8-7+,15-11+/t16-,20+,23+,24-/m0/s1
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|
| InChIKey |
FZRVUIHNYGLHND-JTRHQRBZSA-N
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|
| 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: | 450.96 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 31 | QED Weighted: | 0.322 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.743 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.821 | Pgp-substrate: | 0.131 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.09 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 86.58% |
| Volume Distribution (VD): | 2.993 | Fu: | 9.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.322 | CYP2C19-substrate: | 0.88 |
| CYP2C9-inhibitor: | 0.343 | CYP2C9-substrate: | 0.042 |
| CYP2D6-inhibitor: | 0.065 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.898 | CYP3A4-substrate: | 0.748 |
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ADMET: Excretion
| Clearance (CL): | 7.409 | Half-life (T1/2): | 0.607 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.278 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.857 |
| Rat Oral Acute Toxicity: | 0.88 | Maximum Recommended Daily Dose: | 0.951 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.193 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC005595 |  |
0.795 | D0B1IP |  |
0.224 | ||
| ENC001877 |  |
0.742 | D05QDC |  |
0.215 | ||
| ENC001871 |  |
0.742 | D00DKK |  |
0.214 | ||
| ENC005431 |  |
0.596 | D02DGU |  |
0.214 | ||
| ENC001875 |  |
0.581 | D0G3PI |  |
0.214 | ||
| ENC005432 |  |
0.520 | D02CNR |  |
0.212 | ||
| ENC005433 |  |
0.451 | D0G7KJ |  |
0.205 | ||
| ENC002178 |  |
0.449 | D08BDT |  |
0.205 | ||
| ENC001884 |  |
0.436 | D09SIK |  |
0.205 | ||
| ENC005436 |  |
0.415 | D0OL7F |  |
0.205 | ||