NPs Basic Information
|
Name |
Cytosporin W
|
| Molecular Formula | C19H28O5 | |
| IUPAC Name* |
(1aS,4aR,7R,8aS)-3-hept-1-enyl-7-hydroxy-4-(hydroxymethyl)-6,6-dimethyl-1a,4a,7,8-tetrahydrooxireno[2,3-e]chromen-2-one
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|
| SMILES |
CCCCCC=CC1=C([C@@H]2[C@@]3(C[C@H](C(O2)(C)C)O)[C@@H](C1=O)O3)CO
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|
| InChI |
InChI=1S/C19H28O5/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/h8-9,14,16-17,20-21H,4-7,10-11H2,1-3H3/t14-,16-,17-,19+/m1/s1
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|
| InChIKey |
FQRNDUSBHJTZPN-MYZZLAAOSA-N
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|
| Synonyms |
Cytosporin W
|
|
| CAS | NA | |
| PubChem CID | 156581913 | |
| 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: | 336.4 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.631 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 38.69% |
| Volume Distribution (VD): | 1.972 | Fu: | 55.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.255 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.423 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.086 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.25 |
| CYP3A4-inhibitor: | 0.35 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 10.255 | Half-life (T1/2): | 0.128 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.101 |
| Drug-inuced Liver Injury (DILI): | 0.86 | AMES Toxicity: | 0.436 |
| Rat Oral Acute Toxicity: | 0.907 | Maximum Recommended Daily Dose: | 0.906 |
| Skin Sensitization: | 0.528 | Carcinogencity: | 0.198 |
| Eye Corrosion: | 0.974 | Eye Irritation: | 0.198 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC004326 |  |
0.671 | D0L7AS |  |
0.250 | ||
| ENC002511 |  |
0.671 | D06FEA |  |
0.250 | ||
| ENC004330 |  |
0.628 | D0N3NO |  |
0.250 | ||
| ENC001996 |  |
0.595 | D0P1FO |  |
0.238 | ||
| ENC004324 |  |
0.578 | D09ANG |  |
0.228 | ||
| ENC003663 |  |
0.573 | D04QNO |  |
0.226 | ||
| ENC004325 |  |
0.565 | D0Y7IU |  |
0.226 | ||
| ENC004327 |  |
0.523 | D0V0IX |  |
0.225 | ||
| ENC003598 |  |
0.506 | D03SXE |  |
0.225 | ||
| ENC003183 |  |
0.500 | D0H2YX |  |
0.221 | ||