NPs Basic Information
|
Name |
Cytosporin S
|
| Molecular Formula | C19H30O6 | |
| IUPAC Name* |
(1aR,2R,4aR,7R,8aS)-3-[(4R)-4-hydroxyhept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
|
|
| SMILES |
CCC[C@H](CC=CC1=C([C@@H]2[C@@]3(C[C@H](C(O2)(C)C)O)[C@@H]([C@@H]1O)O3)CO)O
|
|
| InChI |
InChI=1S/C19H30O6/c1-4-6-11(21)7-5-8-12-13(10-20)16-19(17(25-19)15(12)23)9-14(22)18(2,3)24-16/h5,8,11,14-17,20-23H,4,6-7,9-10H2,1-3H3/t11-,14-,15-,16-,17-,19+/m1/s1
|
|
| InChIKey |
PKHWLGJKEFJMPT-CAOSTJHZSA-N
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|
| Synonyms |
Cytosporin S
|
|
| CAS | NA | |
| PubChem CID | 156581910 | |
| 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: | 354.4 | ALogp: | -0.8 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.535 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.378 | MDCK Permeability: | 0.00000813 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.18 | 20% Bioavailability (F20%): | 0.483 |
| 30% Bioavailability (F30%): | 0.379 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 48.14% |
| Volume Distribution (VD): | 1.689 | Fu: | 46.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.088 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.753 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.081 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 5.065 | Half-life (T1/2): | 0.681 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.272 | AMES Toxicity: | 0.556 |
| Rat Oral Acute Toxicity: | 0.776 | Maximum Recommended Daily Dose: | 0.988 |
| Skin Sensitization: | 0.904 | Carcinogencity: | 0.428 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.612 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC002977 |  |
1.000 | D04VIS |  |
0.214 | ||
| ENC003598 |  |
0.813 | D0HR8Z |  |
0.213 | ||
| ENC004327 |  |
0.766 | D0Y7IU |  |
0.213 | ||
| ENC004326 |  |
0.740 | D04QNO |  |
0.213 | ||
| ENC002511 |  |
0.740 | D0V0IX |  |
0.200 | ||
| ENC003663 |  |
0.578 | D03SXE |  |
0.194 | ||
| ENC004330 |  |
0.560 | D0N3NO |  |
0.193 | ||
| ENC004325 |  |
0.552 | D03BLF |  |
0.192 | ||
| ENC003183 |  |
0.542 | D06FEA |  |
0.191 | ||
| ENC004324 |  |
0.511 | D0S0NK |  |
0.191 | ||