NPs Basic Information
|
Name |
Cytosporin F
|
| Molecular Formula | C21H32O6 | |
| IUPAC Name* |
[(1aS,2R,4aS,7S,8aR)-3-hept-1-enyl-2,7-dihydroxy-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromen-4-yl]methyl acetate
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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)COC(=O)C
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|
| InChI |
InChI=1S/C21H32O6/c1-5-6-7-8-9-10-14-15(12-25-13(2)22)18-21(19(27-21)17(14)24)11-16(23)20(3,4)26-18/h9-10,16-19,23-24H,5-8,11-12H2,1-4H3/t16-,17+,18-,19-,21+/m0/s1
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|
| InChIKey |
XSVHZOKRTVSGLX-FIRLOTFOSA-N
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|
| Synonyms |
Cytosporin F
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|
| CAS | NA | |
| PubChem CID | 139585608 | |
| 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: | 380.5 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.401 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.713 | MDCK Permeability: | 0.00003130 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.715 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.984 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.329 | Plasma Protein Binding (PPB): | 78.44% |
| Volume Distribution (VD): | 1.425 | Fu: | 23.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.078 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.642 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.036 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 6.325 | Half-life (T1/2): | 0.513 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.909 |
| Drug-inuced Liver Injury (DILI): | 0.517 | AMES Toxicity: | 0.413 |
| Rat Oral Acute Toxicity: | 0.923 | Maximum Recommended Daily Dose: | 0.956 |
| Skin Sensitization: | 0.843 | Carcinogencity: | 0.761 |
| Eye Corrosion: | 0.056 | Eye Irritation: | 0.087 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC002511 |  |
0.772 | D0H2YX |  |
0.256 | ||
| ENC004326 |  |
0.772 | D00HCQ |  |
0.246 | ||
| ENC004330 |  |
0.741 | D0N3NO |  |
0.244 | ||
| ENC004327 |  |
0.614 | D06FEA |  |
0.243 | ||
| ENC003598 |  |
0.596 | D09SRR |  |
0.242 | ||
| ENC003183 |  |
0.595 | D0V0IX |  |
0.241 | ||
| ENC002977 |  |
0.578 | D03SXE |  |
0.239 | ||
| ENC004329 |  |
0.578 | D09ANG |  |
0.233 | ||
| ENC004331 |  |
0.573 | D01ZOG |  |
0.230 | ||
| ENC004325 |  |
0.567 | D03ZZK |  |
0.226 | ||