NPs Basic Information
|
Name |
Cytosporin A
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
(1aS,4aR,7R,8aS)-7-hydroxy-6,6-dimethyl-2-oxo-3-pentyl-1a,4a,7,8-tetrahydrooxireno[2,3-e]chromene-4-carbaldehyde
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| SMILES |
CCCCCC1=C([C@@H]2[C@@]3(C[C@H](C(O2)(C)C)O)[C@@H](C1=O)O3)C=O
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| InChI |
InChI=1S/C17H24O5/c1-4-5-6-7-10-11(9-18)14-17(15(22-17)13(10)20)8-12(19)16(2,3)21-14/h9,12,14-15,19H,4-8H2,1-3H3/t12-,14-,15-,17+/m1/s1
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| InChIKey |
ODZUPGUSIOTTSS-MMTVNHQJSA-N
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| Synonyms |
Cytosporin A; (1As,4aR,7R,8aS)-7-hydroxy-6,6-dimethyl-2-oxo-3-pentyl-1a,4a,7,8-tetrahydrooxireno[2,3-e]chromene-4-carbaldehyde
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| CAS | NA | |
| PubChem CID | 10267264 | |
| 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: | 308.4 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.027 | Pgp-substrate: | 0.119 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.129 | Plasma Protein Binding (PPB): | 82.41% |
| Volume Distribution (VD): | 2.441 | Fu: | 10.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.173 | CYP2C19-substrate: | 0.821 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.284 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.273 |
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ADMET: Excretion
| Clearance (CL): | 6.222 | Half-life (T1/2): | 0.133 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.2 | AMES Toxicity: | 0.964 |
| Rat Oral Acute Toxicity: | 0.899 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.842 | Carcinogencity: | 0.787 |
| Eye Corrosion: | 0.099 | Eye Irritation: | 0.336 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
| ENC003183 |  |
0.644 | D0P1FO |  |
0.278 | ||
| ENC004331 |  |
0.595 | D0L7AS |  |
0.252 | ||
| ENC002060 |  |
0.532 | D00HCQ |  |
0.231 | ||
| ENC004326 |  |
0.465 | D0Y7IU |  |
0.227 | ||
| ENC002511 |  |
0.465 | D04QNO |  |
0.227 | ||
| ENC004330 |  |
0.441 | D03SXE |  |
0.226 | ||
| ENC003663 |  |
0.441 | D0O1UZ |  |
0.218 | ||
| ENC004324 |  |
0.404 | D00AEQ |  |
0.217 | ||
| ENC004325 |  |
0.396 | D04VIS |  |
0.208 | ||
| ENC002977 |  |
0.391 | D09ANG |  |
0.207 | ||