NPs Basic Information
|
Name |
Altiloxin C
|
| Molecular Formula | C15H25ClO4 | |
| IUPAC Name* |
6-chloro-2,4a-dihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalene-1-carboxylicacid
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|
| SMILES |
CC1(O)CCC2(O)C(C)(C)C(Cl)CCC2(C)C1C(=O)O
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|
| InChI |
InChI=1S/C15H25ClO4/c1-12(2)9(16)5-6-13(3)10(11(17)18)14(4,19)7-8-15(12,13)20/h9-10,19-20H,5-8H2,1-4H3,(H,17,18)/t9-,10?,13+,14+,15+/m0/s1
|
|
| InChIKey |
CTZRTIGBDZATLL-UYVHXKARSA-N
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|
| Synonyms |
NA
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|
| 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: | 304.81 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.472 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.939 | Plasma Protein Binding (PPB): | 83.99% |
| Volume Distribution (VD): | 0.534 | Fu: | 20.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.719 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.738 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 6.36 | Half-life (T1/2): | 0.425 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.275 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.047 |
| Rat Oral Acute Toxicity: | 0.308 | Maximum Recommended Daily Dose: | 0.141 |
| Skin Sensitization: | 0.155 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.936 |
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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 | ||
| ENC002424 |  |
0.609 | D0I2SD |  |
0.280 | ||
| ENC002923 |  |
0.508 | D04GJN |  |
0.280 | ||
| ENC002917 |  |
0.449 | D0Z1XD |  |
0.273 | ||
| ENC004663 |  |
0.429 | D0L2LS |  |
0.261 | ||
| ENC004662 |  |
0.420 | D0U3GL |  |
0.258 | ||
| ENC002221 |  |
0.343 | D0Q6NZ |  |
0.258 | ||
| ENC003100 |  |
0.343 | D06AEO |  |
0.258 | ||
| ENC004410 |  |
0.341 | D0P0HT |  |
0.255 | ||
| ENC004411 |  |
0.341 | D0R7JT |  |
0.253 | ||
| ENC004409 |  |
0.341 | D0H1QY |  |
0.250 | ||