NPs Basic Information
|
Name |
Altiloxin E
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
2,6-dihydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylicacid
|
|
| SMILES |
CC1(O)CC=C2C(C)(C)C(O)CCC2(C)C1C(=O)O
|
|
| InChI |
InChI=1S/C15H24O4/c1-13(2)9-5-8-15(4,19)11(12(17)18)14(9,3)7-6-10(13)16/h5,10-11,16,19H,6-8H2,1-4H3,(H,17,18)/t10-,11+,14-,15+/m0/s1
|
|
| InChIKey |
KCRVPPZUVWUMHE-IDTSFGKNSA-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: | 268.35 | ALogp: | 2.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.639 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.221 | MDCK Permeability: | 0.00002060 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.033 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.406 | Plasma Protein Binding (PPB): | 52.74% |
| Volume Distribution (VD): | 0.494 | Fu: | 43.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.499 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.652 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.823 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.052 |
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ADMET: Excretion
| Clearance (CL): | 3.446 | Half-life (T1/2): | 0.292 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.079 | Carcinogencity: | 0.182 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.244 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC004662 |  |
0.655 | D0P0HT |  |
0.274 | ||
| ENC002923 |  |
0.433 | D0B4RU |  |
0.270 | ||
| ENC004661 |  |
0.429 | D0L2LS |  |
0.267 | ||
| ENC002424 |  |
0.403 | D0KR5B |  |
0.263 | ||
| ENC003901 |  |
0.366 | D0H1QY |  |
0.258 | ||
| ENC003902 |  |
0.366 | D04GJN |  |
0.258 | ||
| ENC004313 |  |
0.356 | D0I2SD |  |
0.258 | ||
| ENC003913 |  |
0.356 | D0R7JT |  |
0.258 | ||
| ENC002941 |  |
0.352 | D08PIQ |  |
0.258 | ||
| ENC004898 |  |
0.338 | D0CW1P |  |
0.253 | ||