NPs Basic Information
|
Name |
Cordycepsidone A
|
| Molecular Formula | C18H12O8 | |
| IUPAC Name* |
5,18-dihydroxy-7,12-dimethyl-9,16-dioxo-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-4-carbaldehyde
|
|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=C3C)COC4=O)O)C=O)O
|
|
| InChI |
InChI=1S/C18H12O8/c1-6-3-10(20)8(4-19)15-11(6)18(23)26-14-7(2)9-5-24-17(22)12(9)13(21)16(14)25-15/h3-4,20-21H,5H2,1-2H3
|
|
| InChIKey |
DCVXYIOOJVZZDC-UHFFFAOYSA-N
|
|
| Synonyms |
Cordycepsidone A
|
|
| CAS | NA | |
| PubChem CID | 57382387 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 356.3 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.454 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.155 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.326 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 98.55% |
| Volume Distribution (VD): | 0.427 | Fu: | 3.60% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.766 | CYP1A2-substrate: | 0.117 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.659 | CYP2C9-substrate: | 0.29 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.154 |
| CYP3A4-inhibitor: | 0.115 | CYP3A4-substrate: | 0.083 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.272 | Half-life (T1/2): | 0.528 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.464 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 1 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.8 | Carcinogencity: | 0.509 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.555 |
——————————————————————————————————————————
*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 | ||
| ENC002865 |  |
0.778 | D04FBR |  |
0.244 | ||
| ENC002620 |  |
0.674 | D02PMO |  |
0.227 | ||
| ENC002677 |  |
0.622 | D0Z4XW |  |
0.225 | ||
| ENC005960 |  |
0.573 | D06XZW |  |
0.208 | ||
| ENC000631 |  |
0.573 | D0FA2O |  |
0.204 | ||
| ENC000919 |  |
0.547 | D0FX2Q |  |
0.200 | ||
| ENC002676 |  |
0.541 | D01XWG |  |
0.200 | ||
| ENC000920 |  |
0.510 | D03RTK |  |
0.200 | ||
| ENC005959 |  |
0.505 | D01XDL |  |
0.199 | ||
| ENC000921 |  |
0.500 | D07JHH |  |
0.198 | ||