NPs Basic Information
|
Name |
5α,8α-epidioxy-(22E,24R)-23-methylergosta-6,22-dien-3β-ol
|
| Molecular Formula | C29H46O3 | |
| IUPAC Name* |
6,10-dimethyl-5-(4,5,6-trimethylhept-3-en-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
|
|
| SMILES |
CC(=CC(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3)C(C)C(C)C
|
|
| InChI |
InChI=1S/C29H46O3/c1-18(2)21(5)19(3)16-20(4)23-8-9-24-26(23,6)12-11-25-27(7)13-10-22(30)17-28(27)14-15-29(24,25)32-31-28/h14-16,18,20-25,30H,8-13,17H2,1-7H3/b19-16+/t20-,21-,22+,23-,24?,25?,26-,27-,28-,29+/m1/s1
|
|
| InChIKey |
BEFYGZGLHDYVIF-CHWDYIOWSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 442.68 | ALogp: | 6.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 6 |
| Heavy Atoms: | 32 | QED Weighted: | 0.385 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.765 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.952 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.582 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.545 | Plasma Protein Binding (PPB): | 99.25% |
| Volume Distribution (VD): | 1.773 | Fu: | 1.77% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.868 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.967 |
| CYP2C9-inhibitor: | 0.25 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.063 | CYP2D6-substrate: | 0.447 |
| CYP3A4-inhibitor: | 0.838 | CYP3A4-substrate: | 0.924 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.366 | Half-life (T1/2): | 0.014 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.602 | Human Hepatotoxicity (H-HT): | 0.682 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.872 | Maximum Recommended Daily Dose: | 0.821 |
| Skin Sensitization: | 0.032 | Carcinogencity: | 0.096 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.974 |
——————————————————————————————————————————
*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 | ||
| ENC005015 |  |
0.794 | D0Y7LD |  |
0.336 | ||
| ENC005779 |  |
0.794 | D0G8OC |  |
0.323 | ||
| ENC004740 |  |
0.794 | D06JPB |  |
0.292 | ||
| ENC005013 |  |
0.794 | D0G5CF |  |
0.288 | ||
| ENC001640 |  |
0.794 | D0B4RU |  |
0.277 | ||
| ENC002327 |  |
0.550 | D0G3SH |  |
0.269 | ||
| ENC005270 |  |
0.532 | D03ZTE |  |
0.269 | ||
| ENC004857 |  |
0.513 | D0M4WA |  |
0.269 | ||
| ENC005014 |  |
0.513 | D00VZZ |  |
0.267 | ||
| ENC004030 |  |
0.513 | D0U3GL |  |
0.252 | ||