NPs Basic Information
|
Name |
Pestafolide A
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
(3S,6S,6'S,7R)-6,7-dihydroxy-6',7-dimethylspiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-8-one
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|
| SMILES |
C[C@H]1CCC[C@]2(O1)CC3=C(CO2)C(=O)[C@]([C@H](C3)O)(C)O
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|
| InChI |
InChI=1S/C15H22O5/c1-9-4-3-5-15(20-9)7-10-6-12(16)14(2,18)13(17)11(10)8-19-15/h9,12,16,18H,3-8H2,1-2H3/t9-,12-,14+,15-/m0/s1
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|
| InChIKey |
BKSQJYOLLWNPIP-GGZSPTBLSA-N
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|
| Synonyms |
Pestafolide A; CHEMBL465048; (3S,6S,6'S,7R)-6,7-dihydroxy-6',7-dimethylspiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-8-one
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|
| CAS | NA | |
| PubChem CID | 24850054 | |
| ChEMBL ID | CHEMBL465048 |
*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: | 282.33 | ALogp: | -0.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.704 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.503 | MDCK Permeability: | 0.00003350 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.083 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.884 |
| 30% Bioavailability (F30%): | 0.77 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.699 | Plasma Protein Binding (PPB): | 32.90% |
| Volume Distribution (VD): | 1.438 | Fu: | 61.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.816 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.059 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.403 |
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ADMET: Excretion
| Clearance (CL): | 9.187 | Half-life (T1/2): | 0.486 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.086 |
| Drug-inuced Liver Injury (DILI): | 0.915 | AMES Toxicity: | 0.386 |
| Rat Oral Acute Toxicity: | 0.947 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.262 | Carcinogencity: | 0.967 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.178 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC004212 |  |
0.408 | D0W3OS |  |
0.266 | ||
| ENC002407 |  |
0.316 | D0G6AB |  |
0.258 | ||
| ENC003657 |  |
0.307 | D0L2LS |  |
0.250 | ||
| ENC002720 |  |
0.307 | D0Q6NZ |  |
0.247 | ||
| ENC003407 |  |
0.302 | D03XOC |  |
0.245 | ||
| ENC002356 |  |
0.301 | D04VIS |  |
0.242 | ||
| ENC006127 |  |
0.299 | D0W2EK |  |
0.242 | ||
| ENC002719 |  |
0.299 | D0K0EK |  |
0.239 | ||
| ENC004784 |  |
0.298 | D06XMU |  |
0.239 | ||
| ENC003344 |  |
0.295 | D04DJN |  |
0.239 | ||