NPs Basic Information
|
Name |
roussoellide
|
| Molecular Formula | C13H18O5 | |
| IUPAC Name* |
4,6,7-trihydroxy-3-methyl-10-prop-1-enyl-2-oxaspiro[4.5]dec-8-en-1-one
|
|
| SMILES |
CC=CC1C=CC(O)C(O)C12C(=O)OC(C)C2O
|
|
| InChI |
InChI=1S/C13H18O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-11,14-16H,1-2H3/b4-3+/t7?,8-,9+,10+,11+,13+/m1/s1
|
|
| InChIKey |
KVCDLRLGPAOTQF-WDNZAZCYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 254.28 | ALogp: | -0.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.459 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.369 | MDCK Permeability: | 0.00037293 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.483 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.325 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 27.59% |
| Volume Distribution (VD): | 0.859 | Fu: | 61.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.217 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.627 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.449 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.301 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 3.887 | Half-life (T1/2): | 0.321 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.456 | AMES Toxicity: | 0.106 |
| Rat Oral Acute Toxicity: | 0.064 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.114 |
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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 | ||
| ENC005953 |  |
0.627 | D03KXY |  |
0.208 | ||
| ENC001761 |  |
0.391 | D0WE3O |  |
0.200 | ||
| ENC001883 |  |
0.345 | D03DIG |  |
0.194 | ||
| ENC005124 |  |
0.345 | D05ZYM |  |
0.192 | ||
| ENC002508 |  |
0.328 | D07XSN |  |
0.190 | ||
| ENC003396 |  |
0.292 | D0Y7DP |  |
0.190 | ||
| ENC004028 |  |
0.287 | D03TGJ |  |
0.186 | ||
| ENC005833 |  |
0.282 | D02HYK |  |
0.182 | ||
| ENC004813 |  |
0.280 | D0E9KA |  |
0.182 | ||
| ENC004814 |  |
0.280 | D07NSU |  |
0.179 | ||