NPs Basic Information
|
Name |
Rhizopycnin D
|
| Molecular Formula | C14H9ClO5 | |
| IUPAC Name* |
2-chloro-3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
|
|
| SMILES |
CC1=C(C(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O)Cl
|
|
| InChI |
InChI=1S/C14H9ClO5/c1-5-11-7-2-6(16)3-8(17)12(7)14(19)20-10(11)4-9(18)13(5)15/h2-4,16-18H,1H3
|
|
| InChIKey |
LUIKJXILKRWSLT-UHFFFAOYSA-N
|
|
| Synonyms |
Rhizopycnin D; CHEMBL3945054
|
|
| CAS | NA | |
| PubChem CID | 134145962 | |
| ChEMBL ID | CHEMBL3945054 |
*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: | 292.67 | ALogp: | 3.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.433 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.001 | MDCK Permeability: | 0.00001000 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.428 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.242 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 98.55% |
| Volume Distribution (VD): | 0.467 | Fu: | 4.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.978 | CYP1A2-substrate: | 0.65 |
| CYP2C19-inhibitor: | 0.213 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.703 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.689 | CYP2D6-substrate: | 0.311 |
| CYP3A4-inhibitor: | 0.289 | CYP3A4-substrate: | 0.076 |
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ADMET: Excretion
| Clearance (CL): | 6.507 | Half-life (T1/2): | 0.781 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.09 |
| Drug-inuced Liver Injury (DILI): | 0.97 | AMES Toxicity: | 0.301 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.943 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.683 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.292 |
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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 | ||
| ENC004844 |  |
0.800 | D0K8KX |  |
0.443 | ||
| ENC002692 |  |
0.762 | D04AIT |  |
0.436 | ||
| ENC003509 |  |
0.762 | D07MGA |  |
0.337 | ||
| ENC001652 |  |
0.683 | D06GCK |  |
0.323 | ||
| ENC004389 |  |
0.606 | D07EXH |  |
0.279 | ||
| ENC002024 |  |
0.588 | D0FA2O |  |
0.278 | ||
| ENC005361 |  |
0.580 | D0AZ8C |  |
0.256 | ||
| ENC001773 |  |
0.580 | D02TJS |  |
0.250 | ||
| ENC001653 |  |
0.557 | D0R6BI |  |
0.242 | ||
| ENC005808 |  |
0.557 | D0ZX2G |  |
0.239 | ||