NPs Basic Information
|
Name |
Ophiobolin T
|
| Molecular Formula | C25H34O3 | |
| IUPAC Name* |
(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
|
|
| SMILES |
CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)C4C=CC(O4)(C)C)C
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|
| InChI |
InChI=1S/C25H34O3/c1-15-12-21(27)23-17(14-26)6-7-20-18(8-11-25(20,5)13-19(15)23)16(2)22-9-10-24(3,4)28-22/h6,9-10,12,14,16,18-20,22-23H,7-8,11,13H2,1-5H3/b17-6-/t16-,18-,19-,20+,22?,23+,25-/m1/s1
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|
| InChIKey |
MVOQGQWZPKEXTB-YGMUAOAQSA-N
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|
| Synonyms |
Ophiobolin T
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|
| CAS | NA | |
| PubChem CID | 73386897 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 382.5 | ALogp: | 4.4 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.485 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.72 | MDCK Permeability: | 0.00003390 |
| Pgp-inhibitor: | 0.928 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.576 | 20% Bioavailability (F20%): | 0.436 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.459 | Plasma Protein Binding (PPB): | 93.50% |
| Volume Distribution (VD): | 2.362 | Fu: | 2.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.574 |
| CYP2C19-inhibitor: | 0.522 | CYP2C19-substrate: | 0.9 |
| CYP2C9-inhibitor: | 0.359 | CYP2C9-substrate: | 0.289 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.405 |
| CYP3A4-inhibitor: | 0.9 | CYP3A4-substrate: | 0.664 |
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ADMET: Excretion
| Clearance (CL): | 3.263 | Half-life (T1/2): | 0.138 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.048 |
| Drug-inuced Liver Injury (DILI): | 0.231 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.15 | Maximum Recommended Daily Dose: | 0.542 |
| Skin Sensitization: | 0.748 | Carcinogencity: | 0.784 |
| Eye Corrosion: | 0.554 | Eye Irritation: | 0.04 |
| Respiratory Toxicity: | 0.984 |
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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 |  |
0.606 | D0D2TN |  |
0.271 | ||
| ENC002981 |  |
0.582 | D02JNM |  |
0.262 | ||
| ENC003777 |  |
0.564 | D06AEO |  |
0.254 | ||
| ENC005803 |  |
0.480 | D0C7JF |  |
0.252 | ||
| ENC005044 |  |
0.471 | D0P0HT |  |
0.252 | ||
| ENC005045 |  |
0.458 | D09WYX |  |
0.250 | ||
| ENC002000 |  |
0.430 | D08PIQ |  |
0.250 | ||
| ENC003783 |  |
0.430 | D0F1UL |  |
0.248 | ||
| ENC003687 |  |
0.404 | D0D2VS |  |
0.243 | ||
| ENC002271 |  |
0.387 | D0CZ1Q |  |
0.240 | ||