NPs Basic Information
|
Name |
Botryorhodine B
|
| Molecular Formula | C17H14O6 | |
| IUPAC Name* |
3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
|
|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)C=O)O
|
|
| InChI |
InChI=1S/C17H14O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-6,19-20H,1-3H3
|
|
| InChIKey |
KZZIDFSUFCJBAK-UHFFFAOYSA-N
|
|
| Synonyms |
Botryorhodine B; SCHEMBL13177747
|
|
| CAS | NA | |
| PubChem CID | 46209444 | |
| 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: | 314.29 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.47 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.954 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 99.88% |
| Volume Distribution (VD): | 0.423 | Fu: | 0.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.893 | CYP1A2-substrate: | 0.406 |
| CYP2C19-inhibitor: | 0.416 | CYP2C19-substrate: | 0.086 |
| CYP2C9-inhibitor: | 0.673 | CYP2C9-substrate: | 0.611 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.246 |
| CYP3A4-inhibitor: | 0.367 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 4.408 | Half-life (T1/2): | 0.422 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.251 | AMES Toxicity: | 0.157 |
| Rat Oral Acute Toxicity: | 0.993 | Maximum Recommended Daily Dose: | 0.95 |
| Skin Sensitization: | 0.859 | Carcinogencity: | 0.07 |
| Eye Corrosion: | 0.145 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.789 |
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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 | ||
| ENC002703 |  |
0.746 | D0FA2O |  |
0.282 | ||
| ENC003845 |  |
0.716 | D06GCK |  |
0.236 | ||
| ENC002676 |  |
0.694 | D0K8KX |  |
0.232 | ||
| ENC003918 |  |
0.688 | D00PEH |  |
0.232 | ||
| ENC000921 |  |
0.627 | D07MGA |  |
0.230 | ||
| ENC000884 |  |
0.627 | D04AIT |  |
0.224 | ||
| ENC002864 |  |
0.622 | D0H2ZW |  |
0.218 | ||
| ENC005959 |  |
0.612 | D02PMO |  |
0.213 | ||
| ENC002620 |  |
0.591 | D06XZW |  |
0.213 | ||
| ENC003920 |  |
0.583 | D0Z4XW |  |
0.211 | ||