NPs Basic Information
|
Name |
Cytosporin P
|
| Molecular Formula | C19H32O6 | |
| IUPAC Name* |
(3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol
|
|
| SMILES |
CCCCCC=CC1=C([C@@H]2[C@@](C[C@H](C(O2)(C)C)O)([C@H]([C@@H]1O)O)O)CO
|
|
| InChI |
InChI=1S/C19H32O6/c1-4-5-6-7-8-9-12-13(11-20)17-19(24,16(23)15(12)22)10-14(21)18(2,3)25-17/h8-9,14-17,20-24H,4-7,10-11H2,1-3H3/t14-,15-,16+,17-,19-/m1/s1
|
|
| InChIKey |
YIJNGBSLCYIZDT-OGJJZOIMSA-N
|
|
| Synonyms |
Cytosporin P
|
|
| CAS | NA | |
| PubChem CID | 156581906 | |
| 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: | 356.5 | ALogp: | -0.3 |
| HBD: | 5 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.458 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.981 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.289 | Pgp-substrate: | 0.914 |
| Human Intestinal Absorption (HIA): | 0.705 | 20% Bioavailability (F20%): | 0.569 |
| 30% Bioavailability (F30%): | 0.03 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.128 | Plasma Protein Binding (PPB): | 81.06% |
| Volume Distribution (VD): | 1.398 | Fu: | 22.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.05 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.604 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.184 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 3.54 | Half-life (T1/2): | 0.662 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.489 |
| Drug-inuced Liver Injury (DILI): | 0.725 | AMES Toxicity: | 0.429 |
| Rat Oral Acute Toxicity: | 0.93 | Maximum Recommended Daily Dose: | 0.974 |
| Skin Sensitization: | 0.924 | Carcinogencity: | 0.163 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.246 |
| Respiratory Toxicity: | 0.958 |
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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 |  |
0.727 | D0HR8Z |  |
0.259 | ||
| ENC002511 |  |
0.727 | D07PCI |  |
0.244 | ||
| ENC004324 |  |
0.714 | D04RGA |  |
0.238 | ||
| ENC004327 |  |
0.588 | D0N3NO |  |
0.237 | ||
| ENC004330 |  |
0.584 | D06FEA |  |
0.236 | ||
| ENC003598 |  |
0.570 | D09SRR |  |
0.235 | ||
| ENC003663 |  |
0.567 | D0V0IX |  |
0.234 | ||
| ENC004331 |  |
0.565 | D0H2YX |  |
0.230 | ||
| ENC004329 |  |
0.552 | D04ZTY |  |
0.226 | ||
| ENC002977 |  |
0.552 | D0P1FO |  |
0.224 | ||