NPs Basic Information
|
Name |
purpurogenolide E
|
| Molecular Formula | C24H28O8 | |
| IUPAC Name* |
12-(hydroxymethyl)-2,6,6,15,19-pentamethyl-7,17,19-trioxapentacyclo[13.6.1.02,11.05,10.018,22]docosa-4,10-diene-3,8,16,20-tetrone
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| SMILES |
CC1OC2OC(=O)C3(C)CC4C(CO)=C5CC(=O)OC(C)(C)C5=CC(=O)C4(C)C(C1=O)C23
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| InChI |
InChI=1S/C24H28O8/c1-10-19(28)17-18-20(30-10)31-21(29)23(18,4)8-14-12(9-25)11-6-16(27)32-22(2,3)13(11)7-15(26)24(14,17)5/h7,10,14,17-18,20,25H,6,8-9H2,1-5H3/t10-,14+,17+,18-,20-,23-,24-/m1/s1
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| InChIKey |
KVCITYPLGBEZHW-UDYWYAQQSA-N
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| Synonyms |
NA
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| 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: | 444.48 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 32 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.072 | MDCK Permeability: | 0.00004720 |
| Pgp-inhibitor: | 0.991 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.076 | 20% Bioavailability (F20%): | 0.161 |
| 30% Bioavailability (F30%): | 0.843 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.42 | Plasma Protein Binding (PPB): | 59.42% |
| Volume Distribution (VD): | 0.479 | Fu: | 44.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.143 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.703 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.053 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.26 | CYP3A4-substrate: | 0.452 |
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ADMET: Excretion
| Clearance (CL): | 7.328 | Half-life (T1/2): | 0.169 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.851 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.867 | Maximum Recommended Daily Dose: | 0.079 |
| Skin Sensitization: | 0.753 | Carcinogencity: | 0.77 |
| Eye Corrosion: | 0.799 | Eye Irritation: | 0.154 |
| Respiratory Toxicity: | 0.955 |
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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 | ||
| ENC003925 |  |
0.818 | D0Y2YP |  |
0.241 | ||
| ENC003926 |  |
0.757 | D02JNM |  |
0.235 | ||
| ENC005628 |  |
0.642 | D0D2TN |  |
0.233 | ||
| ENC002931 |  |
0.623 | D0KR9U |  |
0.224 | ||
| ENC003927 |  |
0.397 | D0I5DS |  |
0.223 | ||
| ENC003843 |  |
0.352 | D02QJH |  |
0.220 | ||
| ENC005629 |  |
0.336 | D09WYX |  |
0.217 | ||
| ENC005627 |  |
0.304 | D03ZZK |  |
0.216 | ||
| ENC003164 |  |
0.284 | D0Q4SD |  |
0.214 | ||
| ENC002851 |  |
0.283 | D08PIQ |  |
0.214 | ||