NPs Basic Information
|
Name |
Cladospirone B
|
| Molecular Formula | C20H14O6 | |
| IUPAC Name* |
(3R)-3,5,8-trihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
|
|
| SMILES |
C1[C@H](C2(C3=C(C=CC(=C3C1=O)O)O)OC4=CC=CC5=C4C(=CC=C5)O2)O
|
|
| InChI |
InChI=1S/C20H14O6/c21-11-7-8-12(22)19-18(11)13(23)9-16(24)20(19)25-14-5-1-3-10-4-2-6-15(26-20)17(10)14/h1-8,16,21-22,24H,9H2/t16-/m1/s1
|
|
| InChIKey |
IDLZGEAPEUPIGD-MRXNPFEDSA-N
|
|
| Synonyms |
Cladospirone B; CHEMBL3342630
|
|
| CAS | NA | |
| PubChem CID | 10521808 | |
| ChEMBL ID | CHEMBL3342630 |
*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: | 350.3 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.536 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.238 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.584 | 20% Bioavailability (F20%): | 0.758 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.093 | Plasma Protein Binding (PPB): | 97.70% |
| Volume Distribution (VD): | 0.51 | Fu: | 1.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.509 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.295 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.777 | CYP2C9-substrate: | 0.896 |
| CYP2D6-inhibitor: | 0.816 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.763 | CYP3A4-substrate: | 0.255 |
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ADMET: Excretion
| Clearance (CL): | 7.254 | Half-life (T1/2): | 0.734 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.282 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.947 |
| Rat Oral Acute Toxicity: | 0.891 | Maximum Recommended Daily Dose: | 0.204 |
| Skin Sensitization: | 0.898 | Carcinogencity: | 0.955 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.76 |
| Respiratory Toxicity: | 0.892 |
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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 | ||
| ENC005548 |  |
0.744 | D06TJJ |  |
0.339 | ||
| ENC002530 |  |
0.718 | D07MGA |  |
0.311 | ||
| ENC005722 |  |
0.678 | D0AZ8C |  |
0.284 | ||
| ENC005549 |  |
0.678 | D04AIT |  |
0.282 | ||
| ENC002008 |  |
0.656 | D02TJS |  |
0.272 | ||
| ENC003199 |  |
0.622 | D0H6QU |  |
0.272 | ||
| ENC003200 |  |
0.615 | D0K8KX |  |
0.264 | ||
| ENC003202 |  |
0.615 | D08CCE |  |
0.264 | ||
| ENC001956 |  |
0.565 | D0Q5UQ |  |
0.262 | ||
| ENC000996 |  |
0.532 | D02FCQ |  |
0.254 | ||