NPs Basic Information
|
Name |
Cytosporin O
|
| Molecular Formula | C19H32O5 | |
| IUPAC Name* |
(3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol
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|
| SMILES |
CCCCCC=CC1=C([C@@H]2[C@](C[C@@H]1O)(C[C@H](C(O2)(C)C)O)O)CO
|
|
| InChI |
InChI=1S/C19H32O5/c1-4-5-6-7-8-9-13-14(12-20)17-19(23,10-15(13)21)11-16(22)18(2,3)24-17/h8-9,15-17,20-23H,4-7,10-12H2,1-3H3/t15-,16+,17+,19-/m0/s1
|
|
| InChIKey |
QHVWABKEGKWMSX-FAJBIJEISA-N
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|
| Synonyms |
Cytosporin O
|
|
| CAS | NA | |
| PubChem CID | 156581905 | |
| 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: | 340.5 | ALogp: | 0.7 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.984 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.141 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.167 |
| 30% Bioavailability (F30%): | 0.238 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.25 | Plasma Protein Binding (PPB): | 67.92% |
| Volume Distribution (VD): | 1.95 | Fu: | 29.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.1 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.776 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.065 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.222 |
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ADMET: Excretion
| Clearance (CL): | 7.932 | Half-life (T1/2): | 0.649 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.502 |
| Drug-inuced Liver Injury (DILI): | 0.117 | AMES Toxicity: | 0.204 |
| Rat Oral Acute Toxicity: | 0.958 | Maximum Recommended Daily Dose: | 0.992 |
| Skin Sensitization: | 0.89 | Carcinogencity: | 0.811 |
| Eye Corrosion: | 0.057 | Eye Irritation: | 0.734 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC004325 |  |
0.714 | D0N3NO |  |
0.241 | ||
| ENC002511 |  |
0.679 | D06FEA |  |
0.241 | ||
| ENC004326 |  |
0.679 | D0P1FO |  |
0.240 | ||
| ENC004330 |  |
0.580 | D0V0IX |  |
0.239 | ||
| ENC004331 |  |
0.578 | D0HR8Z |  |
0.235 | ||
| ENC004327 |  |
0.547 | D04VIS |  |
0.231 | ||
| ENC003598 |  |
0.529 | D0L7AS |  |
0.230 | ||
| ENC003663 |  |
0.527 | D07PCI |  |
0.228 | ||
| ENC002977 |  |
0.511 | D09SRR |  |
0.228 | ||
| ENC004329 |  |
0.511 | D0H2YX |  |
0.223 | ||