NPs Basic Information
|
Name |
Altiloxin B
|
| Molecular Formula | C15H23ClO4 | |
| IUPAC Name* |
(1aS,3R,4R,4aR,7S,8aS)-7-chloro-3-hydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
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|
| SMILES |
C[C@]12CC[C@@H](C([C@]13[C@@H](O3)C[C@@]([C@@H]2C(=O)O)(C)O)(C)C)Cl
|
|
| InChI |
InChI=1S/C15H23ClO4/c1-12(2)8(16)5-6-13(3)10(11(17)18)14(4,19)7-9-15(12,13)20-9/h8-10,19H,5-7H2,1-4H3,(H,17,18)/t8-,9-,10+,13+,14+,15+/m0/s1
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|
| InChIKey |
FZDLFIRMAQCUGH-MSKJFZEMSA-N
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|
| Synonyms |
Altiloxin B; 92675-14-4
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|
| CAS | NA | |
| PubChem CID | 21771907 | |
| 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: | 302.79 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.456 | MDCK Permeability: | 0.00002710 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.802 | Plasma Protein Binding (PPB): | 60.13% |
| Volume Distribution (VD): | 0.427 | Fu: | 42.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.555 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.797 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.19 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 6.197 | Half-life (T1/2): | 0.728 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.225 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.841 |
| Rat Oral Acute Toxicity: | 0.365 | Maximum Recommended Daily Dose: | 0.117 |
| Skin Sensitization: | 0.593 | Carcinogencity: | 0.559 |
| Eye Corrosion: | 0.374 | Eye Irritation: | 0.481 |
| Respiratory Toxicity: | 0.923 |
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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 | ||
| ENC004661 |  |
0.609 | D06IIB |  |
0.283 | ||
| ENC003275 |  |
0.439 | D02JNM |  |
0.276 | ||
| ENC002923 |  |
0.414 | D0Y2YP |  |
0.271 | ||
| ENC004663 |  |
0.403 | D0P0HT |  |
0.265 | ||
| ENC004662 |  |
0.375 | D0L2LS |  |
0.258 | ||
| ENC003276 |  |
0.348 | D0U3GL |  |
0.256 | ||
| ENC002662 |  |
0.328 | D02QJH |  |
0.255 | ||
| ENC004898 |  |
0.325 | D0I2SD |  |
0.250 | ||
| ENC002415 |  |
0.316 | D04GJN |  |
0.250 | ||
| ENC002322 |  |
0.303 | D0H1QY |  |
0.246 | ||