NPs Basic Information
|
Name |
sclerotinin B
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
3,6,8-trihydroxy-3,5,7-trimethyl-4H-isochromen-1-one
|
|
| SMILES |
CC1=C2CC(OC(=O)C2=C(C(=C1O)C)O)(C)O
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|
| InChI |
InChI=1S/C12H14O5/c1-5-7-4-12(3,16)17-11(15)8(7)10(14)6(2)9(5)13/h13-14,16H,4H2,1-3H3
|
|
| InChIKey |
GWCJDGBOQAPHGT-UHFFFAOYSA-N
|
|
| Synonyms |
sclerotinin B; 27678-57-5; 3,4-Dihydro-3,5,7-trimethyl-3,6,8-trihydroxy-1H-2-benzopyran-1-one; CHEMBL510199; BS-1448; 3,6,8-trihydroxy-3,5,7-trimethyl-4H-isochromen-1-one; 3,4-di-hydro 3,5,7-trimethyl-3,6,8-trihydroxy isocoumarin
|
|
| CAS | NA | |
| PubChem CID | 12315415 | |
| ChEMBL ID | CHEMBL510199 |
*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: | 238.24 | ALogp: | 2.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.597 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.924 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.193 | Plasma Protein Binding (PPB): | 94.83% |
| Volume Distribution (VD): | 0.599 | Fu: | 3.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.595 | CYP1A2-substrate: | 0.824 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.441 |
| CYP2C9-inhibitor: | 0.098 | CYP2C9-substrate: | 0.595 |
| CYP2D6-inhibitor: | 0.057 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.201 |
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ADMET: Excretion
| Clearance (CL): | 16.315 | Half-life (T1/2): | 0.78 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.086 |
| Drug-inuced Liver Injury (DILI): | 0.606 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.835 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.61 |
| Respiratory Toxicity: | 0.168 |
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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 | ||
| ENC003029 |  |
0.620 | D06XZW |  |
0.262 | ||
| ENC003148 |  |
0.607 | D0WY9N |  |
0.222 | ||
| ENC003669 |  |
0.493 | D01XWG |  |
0.215 | ||
| ENC003743 |  |
0.493 | D01XDL |  |
0.214 | ||
| ENC003016 |  |
0.473 | D0FA2O |  |
0.213 | ||
| ENC005913 |  |
0.448 | D04FBR |  |
0.213 | ||
| ENC001919 |  |
0.448 | D08NQZ |  |
0.208 | ||
| ENC003031 |  |
0.448 | D07MGA |  |
0.207 | ||
| ENC003354 |  |
0.448 | D0R6RC |  |
0.204 | ||
| ENC004362 |  |
0.448 | D09EBS |  |
0.203 | ||