NPs Basic Information
|
Name |
Pestalactone B
|
| Molecular Formula | C13H14O7 | |
| IUPAC Name* |
6,8,12-trihydroxy-12-(hydroxymethyl)-7-methyl-3,11-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
|
|
| SMILES |
Cc1c(O)c2c3c(c1O)C(=O)OCC3C(O)(CO)OC2
|
|
| InChI |
InChI=1S/C13H14O7/c1-5-10(15)6-2-20-13(18,4-14)7-3-19-12(17)9(8(6)7)11(5)16/h7,14-16,18H,2-4H2,1H3/t7-,13+/m0/s1
|
|
| InChIKey |
GGUWVZHMNSGLHN-WPPNPWJKSA-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: | 282.25 | ALogp: | -0.1 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.462 | MDCK Permeability: | 0.00000557 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.298 |
| Human Intestinal Absorption (HIA): | 0.745 | 20% Bioavailability (F20%): | 0.846 |
| 30% Bioavailability (F30%): | 0.826 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.314 | Plasma Protein Binding (PPB): | 88.97% |
| Volume Distribution (VD): | 1.123 | Fu: | 9.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.098 | CYP1A2-substrate: | 0.305 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.186 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.233 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.14 |
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ADMET: Excretion
| Clearance (CL): | 12.883 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.668 | AMES Toxicity: | 0.742 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.884 | Carcinogencity: | 0.149 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.241 |
| Respiratory Toxicity: | 0.09 |
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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 | ||
| ENC005331 |  |
0.662 | D07AHW |  |
0.232 | ||
| ENC003029 |  |
0.444 | D04FBR |  |
0.226 | ||
| ENC003354 |  |
0.424 | D0YH0N |  |
0.222 | ||
| ENC003016 |  |
0.422 | D0C9XJ |  |
0.221 | ||
| ENC004984 |  |
0.422 | D07VLY |  |
0.221 | ||
| ENC004506 |  |
0.422 | D01XDL |  |
0.216 | ||
| ENC002023 |  |
0.422 | D04VIS |  |
0.208 | ||
| ENC003148 |  |
0.408 | D01XWG |  |
0.208 | ||
| ENC003562 |  |
0.403 | D0T8EH |  |
0.201 | ||
| ENC002233 |  |
0.400 | D07MGA |  |
0.198 | ||