NPs Basic Information
|
Name |
Cylindrocarpone C
|
| Molecular Formula | C13H10O7 | |
| IUPAC Name* |
4,6,7,8,12-pentahydroxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
|
|
| SMILES |
CC1=CC(=C2C3=C1C(=C(C(=C3C(OC2=O)O)O)O)O)O
|
|
| InChI |
InChI=1S/C13H10O7/c1-3-2-4(14)6-7-5(3)9(15)11(17)10(16)8(7)13(19)20-12(6)18/h2,13-17,19H,1H3
|
|
| InChIKey |
ZIAHWGCHZFUTMT-UHFFFAOYSA-N
|
|
| Synonyms |
Cylindrocarpone C
|
|
| CAS | NA | |
| PubChem CID | 146684369 | |
| 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: | 278.21 | ALogp: | 1.5 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.365 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.822 | MDCK Permeability: | 0.00000374 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.057 |
| Human Intestinal Absorption (HIA): | 0.801 | 20% Bioavailability (F20%): | 0.05 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 96.63% |
| Volume Distribution (VD): | 0.686 | Fu: | 9.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.311 | CYP1A2-substrate: | 0.149 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.203 | CYP2C9-substrate: | 0.432 |
| CYP2D6-inhibitor: | 0.102 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.043 |
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ADMET: Excretion
| Clearance (CL): | 3.415 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.044 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.7 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.817 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.145 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.146 |
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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 | ||
| ENC004200 |  |
0.597 | D0K8KX |  |
0.314 | ||
| ENC004201 |  |
0.580 | D07MGA |  |
0.281 | ||
| ENC004924 |  |
0.559 | D04AIT |  |
0.276 | ||
| ENC003702 |  |
0.439 | D0AZ8C |  |
0.248 | ||
| ENC002018 |  |
0.427 | D0R9WP |  |
0.245 | ||
| ENC002003 |  |
0.397 | D0H1AR |  |
0.234 | ||
| ENC004989 |  |
0.397 | D06GCK |  |
0.232 | ||
| ENC000335 |  |
0.380 | D07JHH |  |
0.230 | ||
| ENC004923 |  |
0.380 | D0S0LZ |  |
0.223 | ||
| ENC004991 |  |
0.377 | D0R6RC |  |
0.219 | ||