NPs Basic Information
|
Name |
Mairetolide G
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
(4aR,5S,8R,8aR,9aR)-8,8a,9a-trihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
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|
| SMILES |
C[C@H]1CC[C@H]([C@@]2([C@@]1(CC3=C(C(=O)O[C@@]3(C2)O)C)C)O)O
|
|
| InChI |
InChI=1S/C15H22O5/c1-8-4-5-11(16)14(18)7-15(19)10(6-13(8,14)3)9(2)12(17)20-15/h8,11,16,18-19H,4-7H2,1-3H3/t8-,11+,13+,14-,15+/m0/s1
|
|
| InChIKey |
GBGINODZWHKHNU-SCBCADCASA-N
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|
| Synonyms |
Mairetolide G
|
|
| CAS | NA | |
| PubChem CID | 16091622 | |
| 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: | 282.33 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.583 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.044 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.526 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 56.56% |
| Volume Distribution (VD): | 1.101 | Fu: | 42.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.62 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.794 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.129 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.158 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 4.315 | Half-life (T1/2): | 0.725 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.089 | AMES Toxicity: | 0.509 |
| Rat Oral Acute Toxicity: | 0.428 | Maximum Recommended Daily Dose: | 0.797 |
| Skin Sensitization: | 0.577 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.253 |
| Respiratory Toxicity: | 0.169 |
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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 | ||
| ENC002355 |  |
0.667 | D0L2LS |  |
0.269 | ||
| ENC004785 |  |
0.667 | D07DVK |  |
0.267 | ||
| ENC004784 |  |
0.507 | D0CW1P |  |
0.267 | ||
| ENC002225 |  |
0.371 | D0IT2G |  |
0.267 | ||
| ENC005945 |  |
0.346 | D0G6AB |  |
0.264 | ||
| ENC003566 |  |
0.344 | D04VIS |  |
0.260 | ||
| ENC004209 |  |
0.333 | D0I5DS |  |
0.260 | ||
| ENC002407 |  |
0.325 | D0FL5V |  |
0.255 | ||
| ENC005060 |  |
0.321 | D03HYX |  |
0.255 | ||
| ENC003014 |  |
0.317 | D0Q6NZ |  |
0.253 | ||