NPs Basic Information
|
Name |
5’-hydroxyalternariol
|
| Molecular Formula | C14H10O6 | |
| IUPAC Name* |
2,3,7,9-tetrahydroxy-1-methylbenzo[c]chromen-6-one
|
|
| SMILES |
Cc1c(O)c(O)cc2oc(=O)c3c(O)cc(O)cc3c12
|
|
| InChI |
InChI=1S/C14H10O6/c1-5-11-7-2-6(15)3-8(16)12(7)14(19)20-10(11)4-9(17)13(5)18/h2-4,15-18H,1H3
|
|
| InChIKey |
OLTIPSADRLSQMI-UHFFFAOYSA-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: | 274.23 | ALogp: | 2.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.285 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.125 | MDCK Permeability: | 0.00000513 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.729 |
| Human Intestinal Absorption (HIA): | 0.098 | 20% Bioavailability (F20%): | 0.57 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 95.18% |
| Volume Distribution (VD): | 0.581 | Fu: | 10.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.475 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.536 | CYP2C9-substrate: | 0.824 |
| CYP2D6-inhibitor: | 0.404 | CYP2D6-substrate: | 0.218 |
| CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.047 |
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ADMET: Excretion
| Clearance (CL): | 9.365 | Half-life (T1/2): | 0.891 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.087 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.348 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.631 | Eye Irritation: | 0.944 |
| Respiratory Toxicity: | 0.108 |
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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 | ||
| ENC003471 |  |
0.800 | D0K8KX |  |
0.500 | ||
| ENC002024 |  |
0.742 | D04AIT |  |
0.474 | ||
| ENC001652 |  |
0.683 | D07MGA |  |
0.337 | ||
| ENC003509 |  |
0.657 | D06GCK |  |
0.337 | ||
| ENC004389 |  |
0.656 | D07EXH |  |
0.279 | ||
| ENC002018 |  |
0.636 | D0FA2O |  |
0.278 | ||
| ENC002692 |  |
0.609 | D0AZ8C |  |
0.267 | ||
| ENC001773 |  |
0.580 | D02TJS |  |
0.263 | ||
| ENC005361 |  |
0.580 | D0Y7PG |  |
0.241 | ||
| ENC002516 |  |
0.563 | D0U3YB |  |
0.239 | ||