NPs Basic Information
|
Name |
5-chloro-6-O-methylnorlichexanthone
|
| Molecular Formula | C15H11ClO5 | |
| IUPAC Name* |
4-chloro-1,6-dihydroxy-3-methoxy-8-methylxanthen-9-one
|
|
| SMILES |
COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1Cl
|
|
| InChI |
InChI=1S/C15H11ClO5/c1-6-3-7(17)4-9-11(6)14(19)12-8(18)5-10(20-2)13(16)15(12)21-9/h3-5,17-18H,1-2H3
|
|
| InChIKey |
CZPDUDROBNWTDV-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: | 306.7 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.857 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 96.16% |
| Volume Distribution (VD): | 0.746 | Fu: | 5.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.952 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.669 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.834 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.586 | CYP2D6-substrate: | 0.645 |
| CYP3A4-inhibitor: | 0.308 | CYP3A4-substrate: | 0.132 |
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ADMET: Excretion
| Clearance (CL): | 5.972 | Half-life (T1/2): | 0.647 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.557 |
| Rat Oral Acute Toxicity: | 0.202 | Maximum Recommended Daily Dose: | 0.887 |
| Skin Sensitization: | 0.691 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.052 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.725 |
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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 | ||
| ENC005648 |  |
0.754 | D0K8KX |  |
0.393 | ||
| ENC003814 |  |
0.649 | D06GCK |  |
0.385 | ||
| ENC001750 |  |
0.647 | D04AIT |  |
0.369 | ||
| ENC003509 |  |
0.629 | D07MGA |  |
0.341 | ||
| ENC002197 |  |
0.605 | D0FA2O |  |
0.284 | ||
| ENC002018 |  |
0.586 | D0G4KG |  |
0.279 | ||
| ENC005647 |  |
0.583 | D0AZ8C |  |
0.260 | ||
| ENC001574 |  |
0.580 | D0C1SF |  |
0.258 | ||
| ENC005808 |  |
0.577 | D0QD1G |  |
0.248 | ||
| ENC005191 |  |
0.577 | D0E9CD |  |
0.243 | ||