NPs Basic Information
|
Name |
cytosporaphenone C
|
| Molecular Formula | C14H8O7 | |
| IUPAC Name* |
7,9,10-trihydroxy-1-oxobenzo[g]isochromene-3-carboxylicacid
|
|
| SMILES |
O=C(O)c1cc2cc3cc(O)cc(O)c3c(O)c2c(=O)o1
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|
| InChI |
InChI=1S/C14H8O7/c15-7-2-5-1-6-3-9(13(18)19)21-14(20)11(6)12(17)10(5)8(16)4-7/h1-4,15-17H,(H,18,19)
|
|
| InChIKey |
KWQIDWJFBZOZCK-UHFFFAOYSA-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: | 288.21 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 128.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.506 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.308 | MDCK Permeability: | 0.00000576 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.462 | 20% Bioavailability (F20%): | 0.654 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 87.44% |
| Volume Distribution (VD): | 0.618 | Fu: | 13.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.243 | CYP1A2-substrate: | 0.082 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.04 |
| CYP2C9-inhibitor: | 0.27 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.113 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.009 |
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ADMET: Excretion
| Clearance (CL): | 2.017 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.257 |
| Skin Sensitization: | 0.561 | Carcinogencity: | 0.151 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.532 |
| Respiratory Toxicity: | 0.757 |
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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 | ||
| ENC002933 |  |
0.724 | D04AIT |  |
0.420 | ||
| ENC004389 |  |
0.493 | D0K8KX |  |
0.410 | ||
| ENC001652 |  |
0.493 | D07MGA |  |
0.311 | ||
| ENC001951 |  |
0.485 | D06FVX |  |
0.287 | ||
| ENC001542 |  |
0.484 | D06GCK |  |
0.273 | ||
| ENC005370 |  |
0.484 | D00KRE |  |
0.272 | ||
| ENC004676 |  |
0.484 | D0G7IY |  |
0.267 | ||
| ENC005345 |  |
0.480 | D06NSS |  |
0.267 | ||
| ENC004844 |  |
0.480 | D07EXH |  |
0.266 | ||
| ENC002320 |  |
0.461 | D0G5UB |  |
0.258 | ||