NPs Basic Information
|
Name |
Exserolide D
|
| Molecular Formula | C15H18O6 | |
| IUPAC Name* |
(2S,3aR,9bR)-6,8-dihydroxy-7-methoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
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|
| SMILES |
CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)O
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|
| InChI |
InChI=1S/C15H18O6/c1-3-4-7-5-10-13(20-7)8-6-9(16)14(19-2)12(17)11(8)15(18)21-10/h6-7,10,13,16-17H,3-5H2,1-2H3/t7-,10+,13+/m0/s1
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|
| InChIKey |
ZXWQOPCWRZRWHP-JVQVWZCXSA-N
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|
| Synonyms |
Exserolide D
|
|
| CAS | NA | |
| PubChem CID | 101904856 | |
| 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: | 294.3 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.833 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.887 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.271 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 0.655 | Fu: | 4.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.43 | CYP1A2-substrate: | 0.753 |
| CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.682 |
| CYP2C9-inhibitor: | 0.358 | CYP2C9-substrate: | 0.828 |
| CYP2D6-inhibitor: | 0.096 | CYP2D6-substrate: | 0.277 |
| CYP3A4-inhibitor: | 0.471 | CYP3A4-substrate: | 0.195 |
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ADMET: Excretion
| Clearance (CL): | 8.149 | Half-life (T1/2): | 0.562 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.313 |
| Drug-inuced Liver Injury (DILI): | 0.787 | AMES Toxicity: | 0.381 |
| Rat Oral Acute Toxicity: | 0.204 | Maximum Recommended Daily Dose: | 0.798 |
| Skin Sensitization: | 0.893 | Carcinogencity: | 0.702 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.843 |
| Respiratory Toxicity: | 0.636 |
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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 | ||
| ENC000799 |  |
0.776 | D06GCK |  |
0.257 | ||
| ENC003801 |  |
0.776 | D0L1JW |  |
0.255 | ||
| ENC003612 |  |
0.776 | D07MGA |  |
0.253 | ||
| ENC002513 |  |
0.613 | D04TDQ |  |
0.243 | ||
| ENC005388 |  |
0.613 | D07MEH |  |
0.242 | ||
| ENC002512 |  |
0.613 | D0AZ8C |  |
0.219 | ||
| ENC003791 |  |
0.571 | D0D4HN |  |
0.212 | ||
| ENC002527 |  |
0.571 | D0O1UZ |  |
0.210 | ||
| ENC003705 |  |
0.571 | D08SKH |  |
0.209 | ||
| ENC005553 |  |
0.485 | D04FBR |  |
0.208 | ||