NPs Basic Information
|
Name |
Botryosphaerin B
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
(3aS,5aR,6S,9aS,9bR)-3a-(hydroxymethyl)-6,9a-dimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid
|
|
| SMILES |
C[C@]12CCC[C@]([C@@H]1C=C[C@]3([C@@H]2CC(=O)O3)CO)(C)C(=O)O
|
|
| InChI |
InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(19)20)10(14)4-7-16(9-17)11(14)8-12(18)21-16/h4,7,10-11,17H,3,5-6,8-9H2,1-2H3,(H,19,20)/t10-,11-,14+,15+,16-/m1/s1
|
|
| InChIKey |
OLPZVAKACBWEBK-AKUOKLNBSA-N
|
|
| Synonyms |
Botryosphaerin B
|
|
| CAS | NA | |
| PubChem CID | 44179849 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 294.34 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.603 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.835 | MDCK Permeability: | 0.00015512 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.309 |
| 30% Bioavailability (F30%): | 0.672 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.364 | Plasma Protein Binding (PPB): | 29.67% |
| Volume Distribution (VD): | 0.384 | Fu: | 45.32% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.552 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.386 | CYP3A4-substrate: | 0.202 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.352 | Half-life (T1/2): | 0.76 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.359 |
| Drug-inuced Liver Injury (DILI): | 0.013 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.168 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.091 | Carcinogencity: | 0.322 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.949 |
——————————————————————————————————————————
*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 | ||
| ENC003162 |  |
0.583 | D01CKY |  |
0.313 | ||
| ENC002438 |  |
0.534 | D0IL7L |  |
0.267 | ||
| ENC005922 |  |
0.458 | D0D1SG |  |
0.267 | ||
| ENC003143 |  |
0.410 | D08PIQ |  |
0.262 | ||
| ENC005547 |  |
0.400 | D0V9DZ |  |
0.262 | ||
| ENC002902 |  |
0.400 | D0CZ1Q |  |
0.262 | ||
| ENC001452 |  |
0.377 | D0KR5B |  |
0.255 | ||
| ENC001844 |  |
0.360 | D0IX6I |  |
0.255 | ||
| ENC005747 |  |
0.348 | D0I5DS |  |
0.250 | ||
| ENC001071 |  |
0.348 | D0R7JT |  |
0.250 | ||