NPs Basic Information
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Name |
(1R,3S,4R,7S,11S)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
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| Molecular Formula | C25H36O3 | |
| IUPAC Name* |
(1R,3S,4R,7S,11S)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
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| SMILES |
C[C@@H](/C=C\C=C(C)C)C1CC[C@]2([C@H]1CC=C([C@@H]3[C@H](C2)[C@](CC3=O)(C)O)C=O)C
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| InChI |
InChI=1S/C25H36O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h6-9,15,17,19-21,23,28H,10-14H2,1-5H3/b8-6-,18-9?/t17-,19?,20-,21-,23+,24+,25+/m0/s1
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| InChIKey |
TXEVVAPERSDMTN-HEEBETNSSA-N
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|
| Synonyms |
Ophiobolin K
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|
| CAS | NA | |
| PubChem CID | 139588269 | |
| 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: | 384.6 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.523 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.648 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.981 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.174 | 20% Bioavailability (F20%): | 0.938 |
| 30% Bioavailability (F30%): | 0.682 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 96.73% |
| Volume Distribution (VD): | 1.544 | Fu: | 2.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.459 | CYP1A2-substrate: | 0.594 |
| CYP2C19-inhibitor: | 0.778 | CYP2C19-substrate: | 0.869 |
| CYP2C9-inhibitor: | 0.843 | CYP2C9-substrate: | 0.063 |
| CYP2D6-inhibitor: | 0.816 | CYP2D6-substrate: | 0.061 |
| CYP3A4-inhibitor: | 0.917 | CYP3A4-substrate: | 0.798 |
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ADMET: Excretion
| Clearance (CL): | 3.506 | Half-life (T1/2): | 0.138 |
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ADMET: Toxicity
| hERG Blockers: | 0.435 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.405 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.965 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.202 |
| Eye Corrosion: | 0.1 | Eye Irritation: | 0.128 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
 |
D0I2SD |  |
0.274 | ||||
|
D0P0HT |  |
0.265 | ||||
|
D04SFH |  |
0.263 | ||||
|
D04GJN |  |
0.263 | ||||
|
D06AEO |  |
0.256 | ||||
|
D0K0EK |  |
0.250 | ||||
|
D07BSQ |  |
0.250 | ||||
|
D0F1UL |  |
0.250 | ||||
|
D0B4RU |  |
0.250 | ||||
|
D0Q6NZ |  |
0.246 | ||||