NPs Basic Information
|
Name |
Botryorhodine C
|
| Molecular Formula | C17H16O6 | |
| IUPAC Name* |
3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)CO)O
|
|
| InChI |
InChI=1S/C17H16O6/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/h4-5,18-20H,6H2,1-3H3
|
|
| InChIKey |
CYTMELDNMYVTKB-UHFFFAOYSA-N
|
|
| Synonyms |
Botryorhodine C; SCHEMBL13177691
|
|
| CAS | NA | |
| PubChem CID | 46916752 | |
| 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: | 316.3 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.549 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.994 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.172 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 97.89% |
| Volume Distribution (VD): | 0.43 | Fu: | 2.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.844 | CYP1A2-substrate: | 0.449 |
| CYP2C19-inhibitor: | 0.092 | CYP2C19-substrate: | 0.089 |
| CYP2C9-inhibitor: | 0.359 | CYP2C9-substrate: | 0.35 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.419 |
| CYP3A4-inhibitor: | 0.179 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 12.413 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.273 | AMES Toxicity: | 0.365 |
| Rat Oral Acute Toxicity: | 0.98 | Maximum Recommended Daily Dose: | 0.937 |
| Skin Sensitization: | 0.858 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.675 |
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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 | ||
| ENC003845 |  |
0.814 | D0FA2O |  |
0.282 | ||
| ENC003918 |  |
0.781 | D0K8KX |  |
0.245 | ||
| ENC002677 |  |
0.746 | D07MGA |  |
0.242 | ||
| ENC002595 |  |
0.694 | D04AIT |  |
0.237 | ||
| ENC003921 |  |
0.637 | D06GCK |  |
0.236 | ||
| ENC003922 |  |
0.637 | D0AZ8C |  |
0.231 | ||
| ENC003919 |  |
0.633 | D04QST |  |
0.227 | ||
| ENC003923 |  |
0.630 | D02PMO |  |
0.223 | ||
| ENC002489 |  |
0.627 | D00PEH |  |
0.222 | ||
| ENC004136 |  |
0.620 | D0Z4XW |  |
0.221 | ||