NPs Basic Information
|
Name |
Phomentrioloxin
|
| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
(1S,2S,3S,4S)-3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
|
|
| SMILES |
CC(=CCCC(=C)C#CC1=C[C@@H]([C@@H]([C@H]([C@H]1O)O)OC)O)C
|
|
| InChI |
InChI=1S/C17H24O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-20H,3,5,7H2,1-2,4H3/t14-,15-,16-,17-/m0/s1
|
|
| InChIKey |
QMURELAJMFSPEF-QAETUUGQSA-N
|
|
| Synonyms |
Phomentrioloxin
|
|
| CAS | NA | |
| PubChem CID | 57509292 | |
| 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: | 292.4 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.859 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.545 | 20% Bioavailability (F20%): | 0.079 |
| 30% Bioavailability (F30%): | 0.102 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.176 | Plasma Protein Binding (PPB): | 95.30% |
| Volume Distribution (VD): | 1.924 | Fu: | 1.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.591 |
| CYP2C9-inhibitor: | 0.24 | CYP2C9-substrate: | 0.275 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.099 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.143 |
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ADMET: Excretion
| Clearance (CL): | 10.814 | Half-life (T1/2): | 0.208 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.866 |
| Drug-inuced Liver Injury (DILI): | 0.535 | AMES Toxicity: | 0.272 |
| Rat Oral Acute Toxicity: | 0.525 | Maximum Recommended Daily Dose: | 0.897 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.714 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.294 |
| Respiratory Toxicity: | 0.985 |
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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 | ||
| ENC003298 |  |
0.758 | D0X7XG |  |
0.220 | ||
| ENC004551 |  |
0.714 | D02HYK |  |
0.214 | ||
| ENC004553 |  |
0.676 | D0M1PQ |  |
0.206 | ||
| ENC004558 |  |
0.620 | D05XQE |  |
0.196 | ||
| ENC004552 |  |
0.606 | D05ZYM |  |
0.188 | ||
| ENC004554 |  |
0.544 | D0Q0PR |  |
0.182 | ||
| ENC004557 |  |
0.488 | D0FG6M |  |
0.176 | ||
| ENC002153 |  |
0.382 | D03VFL |  |
0.175 | ||
| ENC004334 |  |
0.321 | D05ZTH |  |
0.174 | ||
| ENC004335 |  |
0.321 | D09MPU |  |
0.171 | ||