NPs Basic Information
|
Name |
Cytosporone D
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
1-heptyl-6,7,8-trihydroxy-1,4-dihydroisochromen-3-one
|
|
| SMILES |
CCCCCCCC1C2=C(C(=C(C=C2CC(=O)O1)O)O)O
|
|
| InChI |
InChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-14-10(9-13(18)21-12)8-11(17)15(19)16(14)20/h8,12,17,19-20H,2-7,9H2,1H3
|
|
| InChIKey |
DCRCESNMLPVESY-UHFFFAOYSA-N
|
|
| Synonyms |
Cytosporone D
|
|
| CAS | NA | |
| PubChem CID | 10661454 | |
| 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: | 294.34 | ALogp: | 3.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.418 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.796 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 97.67% |
| Volume Distribution (VD): | 0.394 | Fu: | 2.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.272 | CYP1A2-substrate: | 0.597 |
| CYP2C19-inhibitor: | 0.347 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.709 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.092 | CYP2D6-substrate: | 0.225 |
| CYP3A4-inhibitor: | 0.297 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 11.004 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.743 | AMES Toxicity: | 0.422 |
| Rat Oral Acute Toxicity: | 0.204 | Maximum Recommended Daily Dose: | 0.144 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.881 |
| Respiratory Toxicity: | 0.24 |
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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 | ||
| ENC002006 |  |
0.738 | D0L7AS |  |
0.294 | ||
| ENC002062 |  |
0.727 | D0O1UZ |  |
0.274 | ||
| ENC005187 |  |
0.568 | D0I4DQ |  |
0.270 | ||
| ENC004179 |  |
0.500 | D0XN8C |  |
0.258 | ||
| ENC002935 |  |
0.361 | D0P1FO |  |
0.258 | ||
| ENC003233 |  |
0.360 | D00CTS |  |
0.245 | ||
| ENC000863 |  |
0.356 | D03ZJE |  |
0.245 | ||
| ENC002047 |  |
0.353 | D04VKS |  |
0.237 | ||
| ENC002753 |  |
0.350 | D09ANG |  |
0.234 | ||
| ENC002066 |  |
0.350 | D07MGA |  |
0.227 | ||