NPs Basic Information
|
Name |
Cytosporin C
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
(1aR,2S,4aR,7R,8aS)-2,7-dihydroxy-6,6-dimethyl-3-pentyl-2,4a,7,8-tetrahydro-1aH-oxireno[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]([C@H]1O)O3)C=O
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|
| InChI |
InChI=1S/C17H26O5/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/h9,12-15,19-20H,4-8H2,1-3H3/t12-,13+,14-,15-,17+/m1/s1
|
|
| InChIKey |
HTCLXJMGGBVISX-YCCFLXJFSA-N
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|
| Synonyms |
Cytosporin C
|
|
| CAS | NA | |
| PubChem CID | 101693320 | |
| 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: | 310.4 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.461 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.956 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.979 |
| Human Intestinal Absorption (HIA): | 0.555 | 20% Bioavailability (F20%): | 0.316 |
| 30% Bioavailability (F30%): | 0.488 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.193 | Plasma Protein Binding (PPB): | 67.59% |
| Volume Distribution (VD): | 1.918 | Fu: | 32.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.122 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.776 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.217 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 7.386 | Half-life (T1/2): | 0.282 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.839 |
| Drug-inuced Liver Injury (DILI): | 0.127 | AMES Toxicity: | 0.814 |
| Rat Oral Acute Toxicity: | 0.867 | Maximum Recommended Daily Dose: | 0.962 |
| Skin Sensitization: | 0.795 | Carcinogencity: | 0.654 |
| Eye Corrosion: | 0.337 | Eye Irritation: | 0.66 |
| 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 | ||
| ENC002060 |  |
0.704 | D0P1FO |  |
0.265 | ||
| ENC001996 |  |
0.644 | D00HCQ |  |
0.231 | ||
| ENC002511 |  |
0.636 | D0L7AS |  |
0.229 | ||
| ENC004326 |  |
0.636 | D0Y7IU |  |
0.227 | ||
| ENC003663 |  |
0.595 | D04QNO |  |
0.227 | ||
| ENC002977 |  |
0.542 | D03SXE |  |
0.226 | ||
| ENC004329 |  |
0.542 | D0HR8Z |  |
0.220 | ||
| ENC004330 |  |
0.540 | D04VIS |  |
0.219 | ||
| ENC004327 |  |
0.524 | D0O1UZ |  |
0.218 | ||
| ENC003598 |  |
0.524 | D0V0IX |  |
0.215 | ||