NPs Basic Information
|
Name |
Botryosphaerin A
|
| Molecular Formula | C13H14O6 | |
| IUPAC Name* |
7,8-dihydroxy-3-(2-hydroxypropyl)-6-methoxyisochromen-1-one
|
|
| SMILES |
COc1cc2cc(CC(C)O)oc(=O)c2c(O)c1O
|
|
| InChI |
InChI=1S/C13H14O6/c1-6(14)3-8-4-7-5-9(18-2)11(15)12(16)10(7)13(17)19-8/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1
|
|
| InChIKey |
UTVGKXNRFZBOGA-LURJTMIESA-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: | 266.25 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.979 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.68 |
| Human Intestinal Absorption (HIA): | 0.082 | 20% Bioavailability (F20%): | 0.06 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.074 | Plasma Protein Binding (PPB): | 85.14% |
| Volume Distribution (VD): | 0.879 | Fu: | 15.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.868 | CYP1A2-substrate: | 0.935 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.383 |
| CYP2C9-inhibitor: | 0.448 | CYP2C9-substrate: | 0.803 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.416 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 10.66 | Half-life (T1/2): | 0.857 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.455 |
| Drug-inuced Liver Injury (DILI): | 0.8 | AMES Toxicity: | 0.054 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.09 |
| Skin Sensitization: | 0.825 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.304 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC003541 |  |
0.707 | D06GCK |  |
0.304 | ||
| ENC001632 |  |
0.639 | D07MGA |  |
0.287 | ||
| ENC005211 |  |
0.639 | D0K8KX |  |
0.247 | ||
| ENC005162 |  |
0.619 | D02UFG |  |
0.247 | ||
| ENC004556 |  |
0.617 | D0J4IX |  |
0.242 | ||
| ENC005905 |  |
0.617 | D04UTT |  |
0.240 | ||
| ENC001569 |  |
0.617 | D04AIT |  |
0.239 | ||
| ENC002072 |  |
0.515 | D0G4KG |  |
0.238 | ||
| ENC003380 |  |
0.514 | D0U3YB |  |
0.233 | ||
| ENC005394 |  |
0.500 | D0U0OT |  |
0.230 | ||