NPs Basic Information
|
Name |
Cytosporin Q
|
| Molecular Formula | C19H30O5 | |
| IUPAC Name* |
(1aR,2R,4aR,7R,8aS)-3-hept-1-enyl-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
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|
| SMILES |
CCCCCC=CC1=C([C@@H]2[C@@]3(C[C@H](C(O2)(C)C)O)[C@@H]([C@@H]1O)O3)CO
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|
| InChI |
InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/t14-,15-,16-,17-,19+/m1/s1
|
|
| InChIKey |
BAJVQMTZYHWAMD-VDCDIQELSA-N
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|
| Synonyms |
Cytosporin Q
|
|
| CAS | NA | |
| PubChem CID | 156581907 | |
| 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: | 338.4 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.512 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.939 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.164 | Pgp-substrate: | 0.986 |
| Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.667 |
| 30% Bioavailability (F30%): | 0.117 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 82.94% |
| Volume Distribution (VD): | 2.213 | Fu: | 18.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.718 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.091 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 6.762 | Half-life (T1/2): | 0.636 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.877 |
| Drug-inuced Liver Injury (DILI): | 0.359 | AMES Toxicity: | 0.274 |
| Rat Oral Acute Toxicity: | 0.894 | Maximum Recommended Daily Dose: | 0.967 |
| Skin Sensitization: | 0.906 | Carcinogencity: | 0.28 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.784 |
| Respiratory Toxicity: | 0.972 |
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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 | ||
 |
D0N3NO |  |
0.239 | ||||
|
D06FEA |  |
0.239 | ||||
|
D09SRR |  |
0.237 | ||||
|
D0V0IX |  |
0.236 | ||||
|
D0HR8Z |  |
0.233 | ||||
|
D0H2YX |  |
0.231 | ||||
|
D07PCI |  |
0.227 | ||||
|
D0P1FO |  |
0.226 | ||||
|
D04RGA |  |
0.220 | ||||
|
D04VIS |  |
0.218 | ||||