NPs Basic Information
|
Name |
Altertoxin IV
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| Molecular Formula | C20H16O6 | |
| IUPAC Name* |
(2S,3R,5S,6R,12S,13R,15S,16R)-4,14-dioxaheptacyclo[10.8.1.12,7.03,5.013,15.017,21.011,22]docosa-1(21),7,9,11(22),17,19-hexaene-6,8,16,18-tetrol
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| SMILES |
C1=CC(=C2[C@H]([C@H]3[C@H](O3)[C@@H]4C2=C1[C@@H]5[C@@H]6[C@@H](O6)[C@@H](C7=C(C=CC4=C57)O)O)O)O
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| InChI |
InChI=1S/C20H16O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,15-24H/t11-,12-,15+,16+,17+,18+,19-,20-/m0/s1
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| InChIKey |
XSDHEAABYNNUIQ-YZRPZTIYSA-N
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| Synonyms |
Altertoxin IV
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|
| CAS | NA | |
| PubChem CID | 139585641 | |
| 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: | 352.3 | ALogp: | 0.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.0 | Aromatic Rings: | 7 |
| Heavy Atoms: | 26 | QED Weighted: | 0.539 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.907 | MDCK Permeability: | 0.00000800 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.899 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.925 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 95.80% |
| Volume Distribution (VD): | 0.775 | Fu: | 5.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.305 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.827 |
| CYP2C9-inhibitor: | 0.355 | CYP2C9-substrate: | 0.974 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.165 | CYP3A4-substrate: | 0.421 |
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ADMET: Excretion
| Clearance (CL): | 1.23 | Half-life (T1/2): | 0.139 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.907 |
| Drug-inuced Liver Injury (DILI): | 0.841 | AMES Toxicity: | 0.616 |
| Rat Oral Acute Toxicity: | 0.34 | Maximum Recommended Daily Dose: | 0.946 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.764 |
| Respiratory Toxicity: | 0.93 |
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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 | ||
| ENC003841 |  |
0.413 | D0AZ8C |  |
0.237 | ||
| ENC005474 |  |
0.404 | D0I9HF |  |
0.231 | ||
| ENC000987 |  |
0.404 | D04AIT |  |
0.222 | ||
| ENC002008 |  |
0.330 | D0U3YB |  |
0.218 | ||
| ENC004967 |  |
0.330 | D0K8KX |  |
0.218 | ||
| ENC002856 |  |
0.309 | D00KRE |  |
0.218 | ||
| ENC002122 |  |
0.286 | D09NIB |  |
0.214 | ||
| ENC003961 |  |
0.286 | D0H6QU |  |
0.213 | ||
| ENC001532 |  |
0.282 | D08DFX |  |
0.211 | ||
| ENC005535 |  |
0.281 | D0R6BI |  |
0.209 | ||