NPs Basic Information
|
Name |
corynesidone B
|
| Molecular Formula | C16H12O8 | |
| IUPAC Name* |
3,8,9-trihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylicacid
|
|
| SMILES |
Cc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(O)c(O)c1C)O2
|
|
| InChI |
InChI=1S/C16H12O8/c1-5-12-9(4-8(18)13(5)19)23-14-6(2)11(15(20)21)7(17)3-10(14)24-16(12)22/h3-4,17-19H,1-2H3,(H,20,21)
|
|
| InChIKey |
KKFIHMPCTYNQNZ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 332.26 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 133.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.355 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.746 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.17 |
| Human Intestinal Absorption (HIA): | 0.072 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 98.24% |
| Volume Distribution (VD): | 0.335 | Fu: | 3.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.154 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.433 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.114 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.057 |
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ADMET: Excretion
| Clearance (CL): | 6.25 | Half-life (T1/2): | 0.894 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.474 |
| Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.878 | Maximum Recommended Daily Dose: | 0.494 |
| Skin Sensitization: | 0.768 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.565 |
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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 | ||
| ENC005959 |  |
0.511 | D0K8KX |  |
0.278 | ||
| ENC003313 |  |
0.494 | D07MGA |  |
0.263 | ||
| ENC000884 |  |
0.457 | D04AIT |  |
0.258 | ||
| ENC002489 |  |
0.457 | D0AZ8C |  |
0.246 | ||
| ENC000921 |  |
0.457 | D0WY9N |  |
0.246 | ||
| ENC002865 |  |
0.457 | D07UXP |  |
0.245 | ||
| ENC001929 |  |
0.453 | D0Y7PG |  |
0.242 | ||
| ENC002590 |  |
0.451 | D00KRE |  |
0.240 | ||
| ENC000664 |  |
0.440 | D07JHH |  |
0.240 | ||
| ENC005447 |  |
0.432 | D00PEH |  |
0.238 | ||