NPs Basic Information
|
Name |
Botryosphaerone B
|
| Molecular Formula | C13H16O6 | |
| IUPAC Name* |
(3S,4S)-3,4,8-trihydroxy-7-(2-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COC1=C(C(=C2C(=O)C[C@@H]([C@H](C2=C1)O)O)O)CCO
|
|
| InChI |
InChI=1S/C13H16O6/c1-19-10-4-7-11(13(18)6(10)2-3-14)8(15)5-9(16)12(7)17/h4,9,12,14,16-18H,2-3,5H2,1H3/t9-,12-/m0/s1
|
|
| InChIKey |
VDDJNSXFYJHUDW-CABZTGNLSA-N
|
|
| Synonyms |
Botryosphaerone B
|
|
| CAS | NA | |
| PubChem CID | 53360464 | |
| 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: | 268.26 | ALogp: | -0.3 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.629 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.233 | MDCK Permeability: | 0.00000430 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.931 | 20% Bioavailability (F20%): | 0.925 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 79.02% |
| Volume Distribution (VD): | 0.655 | Fu: | 16.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.077 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.174 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 14.757 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.702 | AMES Toxicity: | 0.575 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.29 |
| Respiratory Toxicity: | 0.517 |
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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 | ||
| ENC002782 |  |
0.768 | D07MGA |  |
0.302 | ||
| ENC004189 |  |
0.569 | D0YH0N |  |
0.244 | ||
| ENC004788 |  |
0.550 | D09PJX |  |
0.237 | ||
| ENC006047 |  |
0.541 | D0AZ8C |  |
0.231 | ||
| ENC001952 |  |
0.540 | D0J4IX |  |
0.228 | ||
| ENC003146 |  |
0.492 | D0I9HF |  |
0.225 | ||
| ENC003216 |  |
0.492 | D07MUN |  |
0.217 | ||
| ENC006107 |  |
0.492 | D0C9XJ |  |
0.217 | ||
| ENC005853 |  |
0.492 | D07VLY |  |
0.217 | ||
| ENC002936 |  |
0.492 | D0E9CD |  |
0.209 | ||