NPs Basic Information
|
Name |
Botryorhodine A
|
| Molecular Formula | C16H12O6 | |
| IUPAC Name* |
3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
|
|
| SMILES |
CC1=CC(=CC2=C1OC3=C(C(=CC(=C3C=O)O)C)C(=O)O2)O
|
|
| InChI |
InChI=1S/C16H12O6/c1-7-4-11(19)10(6-17)15-13(7)16(20)21-12-5-9(18)3-8(2)14(12)22-15/h3-6,18-19H,1-2H3
|
|
| InChIKey |
QQDBQWUHQOGQCJ-UHFFFAOYSA-N
|
|
| Synonyms |
Botryorhodine A; SCHEMBL13177748
|
|
| CAS | NA | |
| PubChem CID | 46178006 | |
| 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: | 300.26 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.474 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.952 | MDCK Permeability: | 0.00001880 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.079 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 98.09% |
| Volume Distribution (VD): | 0.546 | Fu: | 1.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.204 |
| CYP2C19-inhibitor: | 0.436 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.62 | CYP2C9-substrate: | 0.744 |
| CYP2D6-inhibitor: | 0.23 | CYP2D6-substrate: | 0.277 |
| CYP3A4-inhibitor: | 0.527 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 6.437 | Half-life (T1/2): | 0.614 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.241 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.98 | Maximum Recommended Daily Dose: | 0.955 |
| Skin Sensitization: | 0.855 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.087 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.843 |
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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 | ||
| ENC003313 |  |
0.773 | D07MGA |  |
0.301 | ||
| ENC002595 |  |
0.739 | D0K8KX |  |
0.277 | ||
| ENC003314 |  |
0.708 | D0FA2O |  |
0.274 | ||
| ENC002677 |  |
0.694 | D04AIT |  |
0.269 | ||
| ENC002590 |  |
0.643 | D06TJJ |  |
0.257 | ||
| ENC000884 |  |
0.622 | D06GCK |  |
0.252 | ||
| ENC004231 |  |
0.586 | D0AZ8C |  |
0.244 | ||
| ENC000921 |  |
0.583 | D0H2ZW |  |
0.235 | ||
| ENC005959 |  |
0.570 | D07EXH |  |
0.217 | ||
| ENC004156 |  |
0.558 | D00PEH |  |
0.216 | ||