NPs Basic Information
|
Name |
Sclerotinin A
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
3,6,8-trihydroxy-3,4,5,7-tetramethyl-4H-isochromen-1-one
|
|
| SMILES |
CC1C2=C(C(=C(C(=C2C(=O)OC1(C)O)O)C)O)C
|
|
| InChI |
InChI=1S/C13H16O5/c1-5-8-7(3)13(4,17)18-12(16)9(8)11(15)6(2)10(5)14/h7,14-15,17H,1-4H3
|
|
| InChIKey |
YSDPAFVPAPFTJW-UHFFFAOYSA-N
|
|
| Synonyms |
Sclerotinin A; BS-1447; 22377-73-7; 3,4-dihydro-3,4,5,7-tetra methyl-3,6,8-trihydroxy isocoumarin
|
|
| CAS | NA | |
| PubChem CID | 101297713 | |
| 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: | 252.26 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.834 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.25 | Plasma Protein Binding (PPB): | 95.75% |
| Volume Distribution (VD): | 0.692 | Fu: | 3.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.319 | CYP1A2-substrate: | 0.894 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.616 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.645 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.247 |
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ADMET: Excretion
| Clearance (CL): | 13.405 | Half-life (T1/2): | 0.669 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.073 |
| Drug-inuced Liver Injury (DILI): | 0.742 | AMES Toxicity: | 0.141 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.22 |
| Skin Sensitization: | 0.523 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.779 |
| Respiratory Toxicity: | 0.224 |
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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 | ||
| ENC002233 |  |
0.607 | D06XZW |  |
0.245 | ||
| ENC003029 |  |
0.482 | D0WY9N |  |
0.229 | ||
| ENC003562 |  |
0.453 | D01XWG |  |
0.211 | ||
| ENC004924 |  |
0.441 | D01XDL |  |
0.210 | ||
| ENC000945 |  |
0.439 | D0FA2O |  |
0.208 | ||
| ENC005331 |  |
0.429 | D0C1SF |  |
0.207 | ||
| ENC005911 |  |
0.422 | D0S0LZ |  |
0.204 | ||
| ENC005912 |  |
0.422 | D08NQZ |  |
0.204 | ||
| ENC004367 |  |
0.422 | D07AHW |  |
0.203 | ||
| ENC003743 |  |
0.417 | D07MGA |  |
0.202 | ||