NPs Basic Information
|
Name |
Mairetolide B
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
(1R,3R,9R,10S,13S)-3-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
|
|
| SMILES |
C[C@H]1CC[C@H]2[C@@]3([C@@]1(CC4=C(C(=O)O[C@@]4(C3)O)C)C)O2
|
|
| InChI |
InChI=1S/C15H20O4/c1-8-4-5-11-14(18-11)7-15(17)10(6-13(8,14)3)9(2)12(16)19-15/h8,11,17H,4-7H2,1-3H3/t8-,11-,13+,14-,15+/m0/s1
|
|
| InChIKey |
NSNPFQLBEDNILE-UBLKPCEVSA-N
|
|
| Synonyms |
Mairetolide B
|
|
| CAS | NA | |
| PubChem CID | 16091618 | |
| 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: | 264.32 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.539 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.862 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.086 |
| 30% Bioavailability (F30%): | 0.4 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.6 | Plasma Protein Binding (PPB): | 62.76% |
| Volume Distribution (VD): | 1.525 | Fu: | 39.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.074 | CYP1A2-substrate: | 0.744 |
| CYP2C19-inhibitor: | 0.291 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.146 | CYP2C9-substrate: | 0.059 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.319 |
| CYP3A4-inhibitor: | 0.671 | CYP3A4-substrate: | 0.411 |
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ADMET: Excretion
| Clearance (CL): | 8.53 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.156 | AMES Toxicity: | 0.878 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.713 |
| Skin Sensitization: | 0.862 | Carcinogencity: | 0.815 |
| Eye Corrosion: | 0.114 | Eye Irritation: | 0.345 |
| Respiratory Toxicity: | 0.522 |
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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 | ||
| ENC004785 |  |
1.000 | D0A2AJ |  |
0.259 | ||
| ENC002356 |  |
0.667 | D0G6AB |  |
0.253 | ||
| ENC004783 |  |
0.387 | D0I5DS |  |
0.250 | ||
| ENC002225 |  |
0.377 | D04GJN |  |
0.250 | ||
| ENC004784 |  |
0.359 | D0Q6NZ |  |
0.242 | ||
| ENC003566 |  |
0.333 | D0U3GL |  |
0.242 | ||
| ENC003565 |  |
0.319 | D0Z1XD |  |
0.242 | ||
| ENC005945 |  |
0.316 | D0S3WH |  |
0.241 | ||
| ENC005403 |  |
0.310 | D0I2SD |  |
0.237 | ||
| ENC002989 |  |
0.310 | D0W3OS |  |
0.234 | ||