NPs Basic Information
|
Name |
Tricycloalternarene F
|
| Molecular Formula | C21H30O3 | |
| IUPAC Name* |
5-hydroxy-3a-methyl-1-(6-methylhepta-2,5-dien-2-yl)-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
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| SMILES |
CC(C)=CCC=C(C)C1CCC2(C)OC3=C(CC12)C(=O)CCC3O
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|
| InChI |
InChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-18(22)8-9-19(23)20(16)24-21/h6-7,15,17,19,23H,5,8-12H2,1-4H3/b14-7-/t15?,17-,19-,21+/m0/s1
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|
| InChIKey |
NSULPZSWSNEIAZ-JDKWHQGMSA-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: | 330.47 | ALogp: | 4.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.743 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.565 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.822 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.953 |
| 30% Bioavailability (F30%): | 0.159 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.903 | Plasma Protein Binding (PPB): | 96.47% |
| Volume Distribution (VD): | 1.651 | Fu: | 3.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.454 |
| CYP2C19-inhibitor: | 0.1 | CYP2C19-substrate: | 0.837 |
| CYP2C9-inhibitor: | 0.136 | CYP2C9-substrate: | 0.542 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.82 |
| CYP3A4-inhibitor: | 0.33 | CYP3A4-substrate: | 0.278 |
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ADMET: Excretion
| Clearance (CL): | 23.704 | Half-life (T1/2): | 0.265 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.946 |
| Drug-inuced Liver Injury (DILI): | 0.422 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.666 | Maximum Recommended Daily Dose: | 0.467 |
| Skin Sensitization: | 0.088 | Carcinogencity: | 0.774 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.21 |
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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 | ||
| ENC003122 |  |
0.784 | D0C7JF |  |
0.267 | ||
| ENC006128 |  |
0.484 | D0W6DG |  |
0.253 | ||
| ENC003343 |  |
0.464 | D04SFH |  |
0.252 | ||
| ENC003339 |  |
0.464 | D04VIS |  |
0.252 | ||
| ENC003594 |  |
0.463 | D04GJN |  |
0.252 | ||
| ENC006126 |  |
0.458 | D0G8BV |  |
0.250 | ||
| ENC003344 |  |
0.453 | D0V2JK |  |
0.250 | ||
| ENC005807 |  |
0.436 | D03VFL |  |
0.241 | ||
| ENC001869 |  |
0.421 | D0I2SD |  |
0.241 | ||
| ENC006127 |  |
0.409 | D0X7XG |  |
0.241 | ||