NPs Basic Information
|
Name |
(3β,5α,8α,22E)-5,8-epidioxyergosta-6,22-dien-3-ol
|
| Molecular Formula | C28H44O3 | |
| IUPAC Name* |
5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
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|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3
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|
| InChI |
InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23?,24?,25+,26+,27?,28?/m0/s1
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|
| InChIKey |
VXOZCESVZIRHCJ-ZFNUKUENSA-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: | 428.66 | ALogp: | 6.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 6 |
| Heavy Atoms: | 31 | QED Weighted: | 0.414 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.756 | MDCK Permeability: | 0.00002890 |
| Pgp-inhibitor: | 0.799 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.355 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.374 | Plasma Protein Binding (PPB): | 98.86% |
| Volume Distribution (VD): | 1.457 | Fu: | 1.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.89 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.965 |
| CYP2C9-inhibitor: | 0.214 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.561 |
| CYP3A4-inhibitor: | 0.816 | CYP3A4-substrate: | 0.923 |
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ADMET: Excretion
| Clearance (CL): | 15.865 | Half-life (T1/2): | 0.021 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.076 |
| Drug-inuced Liver Injury (DILI): | 0.011 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.784 | Maximum Recommended Daily Dose: | 0.788 |
| Skin Sensitization: | 0.03 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC001640 |  |
1.000 | D0G8OC |  |
0.431 | ||
| ENC005779 |  |
1.000 | D06JPB |  |
0.395 | ||
| ENC004858 |  |
0.794 | D0G5CF |  |
0.388 | ||
| ENC002327 |  |
0.700 | D0Y7LD |  |
0.341 | ||
| ENC005014 |  |
0.654 | D0N1TP |  |
0.302 | ||
| ENC004030 |  |
0.654 | D01QUS |  |
0.280 | ||
| ENC004857 |  |
0.654 | D0G3SH |  |
0.264 | ||
| ENC003121 |  |
0.579 | D03ZTE |  |
0.264 | ||
| ENC006034 |  |
0.579 | D0M4WA |  |
0.263 | ||
| ENC005242 |  |
0.564 | D08SVH |  |
0.263 | ||