NPs Basic Information
|
Name |
6-epi-21,21-O-dihydroophiobolin G
|
| Molecular Formula | C25H36O2 | |
| IUPAC Name* |
8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
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| SMILES |
CC(C)=CC=CC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(CO)=CCC12
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|
| InChI |
InChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3/b8-6-,19-9-/t17-,20+,21+,22-,24-,25+/m0/s1
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| InChIKey |
GUXDHNIKRQCWIE-ZDZUEPJSSA-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: | 368.56 | ALogp: | 5.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.502 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.724 | MDCK Permeability: | 0.00000934 |
| Pgp-inhibitor: | 0.84 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.113 | 20% Bioavailability (F20%): | 0.101 |
| 30% Bioavailability (F30%): | 0.085 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.925 | Plasma Protein Binding (PPB): | 84.64% |
| Volume Distribution (VD): | 3.779 | Fu: | 4.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.582 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.944 |
| CYP2C9-inhibitor: | 0.153 | CYP2C9-substrate: | 0.103 |
| CYP2D6-inhibitor: | 0.17 | CYP2D6-substrate: | 0.794 |
| CYP3A4-inhibitor: | 0.906 | CYP3A4-substrate: | 0.799 |
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ADMET: Excretion
| Clearance (CL): | 13.915 | Half-life (T1/2): | 0.056 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.215 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.38 | Maximum Recommended Daily Dose: | 0.88 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.594 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.932 |
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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 | ||
| ENC003251 |  |
0.783 | D0V2JK |  |
0.254 | ||
| ENC005044 |  |
0.648 | D06AEO |  |
0.250 | ||
| ENC005045 |  |
0.628 | D0E9KA |  |
0.248 | ||
| ENC002981 |  |
0.583 | D04GJN |  |
0.246 | ||
| ENC003777 |  |
0.566 | D0P0HT |  |
0.237 | ||
| ENC002000 |  |
0.563 | D0S7WX |  |
0.236 | ||
| ENC003783 |  |
0.563 | D0D2TN |  |
0.235 | ||
| ENC002983 |  |
0.530 | D08PIQ |  |
0.235 | ||
| ENC002271 |  |
0.525 | D04SFH |  |
0.235 | ||
| ENC002982 |  |
0.480 | D0D1SG |  |
0.229 | ||