NPs Basic Information
|
Name |
Botryorhodine D
|
| Molecular Formula | C16H14O6 | |
| IUPAC Name* |
3,9-dihydroxy-10-(hydroxymethyl)-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=CC2=C1OC3=C(C(=CC(=C3CO)O)C)C(=O)O2)O
|
|
| InChI |
InChI=1S/C16H14O6/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/h3-5,17-19H,6H2,1-2H3
|
|
| InChIKey |
KDERZBIXGNVSOM-UHFFFAOYSA-N
|
|
| Synonyms |
Botryorhodine D; SCHEMBL13177692
|
|
| CAS | NA | |
| PubChem CID | 42637419 | |
| 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: | 302.28 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.552 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.966 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.041 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.3 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 0.482 | Fu: | 4.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.246 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.344 | CYP2C9-substrate: | 0.502 |
| CYP2D6-inhibitor: | 0.074 | CYP2D6-substrate: | 0.496 |
| CYP3A4-inhibitor: | 0.315 | CYP3A4-substrate: | 0.203 |
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ADMET: Excretion
| Clearance (CL): | 13.144 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.353 |
| Rat Oral Acute Toxicity: | 0.971 | Maximum Recommended Daily Dose: | 0.945 |
| Skin Sensitization: | 0.838 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.897 |
| Respiratory Toxicity: | 0.73 |
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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 | ||
| ENC003314 |  |
0.809 | D07MGA |  |
0.315 | ||
| ENC003313 |  |
0.800 | D0K8KX |  |
0.290 | ||
| ENC002676 |  |
0.739 | D04AIT |  |
0.283 | ||
| ENC002703 |  |
0.694 | D0AZ8C |  |
0.274 | ||
| ENC004231 |  |
0.683 | D0FA2O |  |
0.274 | ||
| ENC002590 |  |
0.643 | D06TJJ |  |
0.257 | ||
| ENC002489 |  |
0.583 | D06GCK |  |
0.252 | ||
| ENC003845 |  |
0.563 | D07EXH |  |
0.235 | ||
| ENC003918 |  |
0.542 | D02UFG |  |
0.235 | ||
| ENC003922 |  |
0.531 | D04QST |  |
0.231 | ||