NPs Basic Information
|
Name |
cytosporaphenone B
|
| Molecular Formula | C14H10O6 | |
| IUPAC Name* |
4,7,9,10-tetrahydroxy-3-methylidene-4H-benzo[g]isochromen-1-one
|
|
| SMILES |
C=C1OC(=O)c2c(cc3cc(O)cc(O)c3c2O)C1O
|
|
| InChI |
InChI=1S/C14H10O6/c1-5-12(17)8-3-6-2-7(15)4-9(16)10(6)13(18)11(8)14(19)20-5/h2-4,12,15-18H,1H2/t12-/m0/s1
|
|
| InChIKey |
ZYIWEYDUOAUSHL-LBPRGKRZSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 274.23 | ALogp: | 1.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.549 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.123 | MDCK Permeability: | 0.00000594 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.107 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.075 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 95.53% |
| Volume Distribution (VD): | 0.543 | Fu: | 10.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.658 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.576 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.51 | CYP2D6-substrate: | 0.207 |
| CYP3A4-inhibitor: | 0.182 | CYP3A4-substrate: | 0.053 |
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ADMET: Excretion
| Clearance (CL): | 7.061 | Half-life (T1/2): | 0.871 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.312 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.807 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.9 |
| Respiratory Toxicity: | 0.126 |
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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 | ||
| ENC003188 |  |
0.649 | D0K8KX |  |
0.390 | ||
| ENC005346 |  |
0.480 | D04AIT |  |
0.383 | ||
| ENC001951 |  |
0.439 | D07MGA |  |
0.337 | ||
| ENC005370 |  |
0.438 | D07EXH |  |
0.279 | ||
| ENC004676 |  |
0.438 | D0AZ8C |  |
0.267 | ||
| ENC001542 |  |
0.438 | D06GCK |  |
0.255 | ||
| ENC002933 |  |
0.426 | D0H1AR |  |
0.243 | ||
| ENC004844 |  |
0.421 | D0R6BI |  |
0.242 | ||
| ENC002018 |  |
0.421 | D06TJJ |  |
0.235 | ||
| ENC002024 |  |
0.421 | D0S0LZ |  |
0.232 | ||