NPs Basic Information
|
Name |
Cordycepsidone B
|
| Molecular Formula | C18H12O9 | |
| 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-carboxylic acid
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|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=C3C)COC4=O)O)C(=O)O)O
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|
| InChI |
InChI=1S/C18H12O9/c1-5-3-8(19)11(16(21)22)14-9(5)18(24)27-13-6(2)7-4-25-17(23)10(7)12(20)15(13)26-14/h3,19-20H,4H2,1-2H3,(H,21,22)
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| InChIKey |
UMJHLAVMGJSVIL-UHFFFAOYSA-N
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|
| Synonyms |
Cordycepsidone B
|
|
| CAS | NA | |
| PubChem CID | 57382388 | |
| 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: | 372.3 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 140.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.589 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.509 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 96.76% |
| Volume Distribution (VD): | 0.368 | Fu: | 5.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.155 | CYP1A2-substrate: | 0.085 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.043 |
| CYP2C9-inhibitor: | 0.56 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.032 |
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ADMET: Excretion
| Clearance (CL): | 1.433 | Half-life (T1/2): | 0.741 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.544 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 1 | Maximum Recommended Daily Dose: | 0.233 |
| Skin Sensitization: | 0.588 | Carcinogencity: | 0.487 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.857 |
| Respiratory Toxicity: | 0.434 |
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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 | ||
| ENC002864 |  |
0.778 | D04FBR |  |
0.250 | ||
| ENC002620 |  |
0.525 | D07JHH |  |
0.223 | ||
| ENC000631 |  |
0.485 | D02PMO |  |
0.223 | ||
| ENC005960 |  |
0.485 | D01XWG |  |
0.222 | ||
| ENC005962 |  |
0.485 | D01XDL |  |
0.221 | ||
| ENC002677 |  |
0.467 | D0Z4XW |  |
0.221 | ||
| ENC002703 |  |
0.467 | D08LTU |  |
0.221 | ||
| ENC004733 |  |
0.457 | D0WY9N |  |
0.220 | ||
| ENC003920 |  |
0.440 | D0FX2Q |  |
0.219 | ||
| ENC003845 |  |
0.438 | D07VLY |  |
0.218 | ||