NPs Basic Information
|
Name |
Purpurolide B
|
| Molecular Formula | C17H20O7 | |
| IUPAC Name* |
(3'-hydroxy-1-methyl-2-oxospiro[3,6-dioxabicyclo[3.1.0]hexane-4,4'-oxolane]-2'-yl)methylacetate
|
|
| SMILES |
CC(=O)OCC1=CCC2CC1C21COC2(OC(=O)C3(C)OC32)C1O
|
|
| InChI |
InChI=1S/C17H20O7/c1-8(18)21-6-9-3-4-10-5-11(9)16(10)7-22-17(12(16)19)13-15(2,23-13)14(20)24-17/h3,10-13,19H,4-7H2,1-2H3/t10?,11?,12-,13-,15+,16?,17-/m1/s1
|
|
| InChIKey |
ZIMPUAVUAGIDKD-YMWUYUKTSA-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: | 336.34 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.45 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.258 | MDCK Permeability: | 0.00007580 |
| Pgp-inhibitor: | 0.628 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.186 | 20% Bioavailability (F20%): | 0.116 |
| 30% Bioavailability (F30%): | 0.955 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.959 | Plasma Protein Binding (PPB): | 26.05% |
| Volume Distribution (VD): | 1.642 | Fu: | 65.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.699 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.568 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.029 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.219 |
| CYP3A4-inhibitor: | 0.239 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 2.631 | Half-life (T1/2): | 0.162 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.349 |
| Drug-inuced Liver Injury (DILI): | 0.75 | AMES Toxicity: | 0.939 |
| Rat Oral Acute Toxicity: | 0.88 | Maximum Recommended Daily Dose: | 0.809 |
| Skin Sensitization: | 0.144 | Carcinogencity: | 0.947 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.963 |
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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 | ||
| ENC004749 |  |
0.565 | D03ZZK |  |
0.258 | ||
| ENC004751 |  |
0.488 | D09WYX |  |
0.250 | ||
| ENC000830 |  |
0.350 | D06XHC |  |
0.246 | ||
| ENC005782 |  |
0.275 | D02JNM |  |
0.231 | ||
| ENC003086 |  |
0.275 | D08BDT |  |
0.231 | ||
| ENC003341 |  |
0.271 | D02CNR |  |
0.231 | ||
| ENC005756 |  |
0.270 | D0G7KJ |  |
0.231 | ||
| ENC003925 |  |
0.268 | D0Y2YP |  |
0.228 | ||
| ENC004001 |  |
0.257 | D06IIB |  |
0.228 | ||
| ENC002259 |  |
0.256 | D0X4RS |  |
0.227 | ||