NPs Basic Information
|
Name |
Rhizopycnin C
|
| Molecular Formula | C15H11ClO7 | |
| IUPAC Name* |
(1R)-2-chloro-1,3,7-trihydroxy-9-methoxy-1-methylbenzo[c]chromene-4,6-dione
|
|
| SMILES |
C[C@]1(C2=C(C(=O)C(=C1Cl)O)OC(=O)C3=C2C=C(C=C3O)OC)O
|
|
| InChI |
InChI=1S/C15H11ClO7/c1-15(21)9-6-3-5(22-2)4-7(17)8(6)14(20)23-12(9)10(18)11(19)13(15)16/h3-4,17,19,21H,1-2H3/t15-/m1/s1
|
|
| InChIKey |
ATVFPTGTIZZMLF-OAHLLOKOSA-N
|
|
| Synonyms |
Rhizopycnin C; CHEMBL3926145
|
|
| CAS | NA | |
| PubChem CID | 134141491 | |
| ChEMBL ID | CHEMBL3926145 |
*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: | 338.69 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.731 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.885 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0.832 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.08 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.611 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.056 | Plasma Protein Binding (PPB): | 88.69% |
| Volume Distribution (VD): | 0.726 | Fu: | 9.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.077 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.253 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.093 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.114 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 1.163 | Half-life (T1/2): | 0.688 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.346 |
| Drug-inuced Liver Injury (DILI): | 0.952 | AMES Toxicity: | 0.315 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.274 |
| Skin Sensitization: | 0.579 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.5 |
| Respiratory Toxicity: | 0.184 |
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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 | ||
| ENC002502 |  |
0.786 | D0K8KX |  |
0.287 | ||
| ENC003470 |  |
0.689 | D06GCK |  |
0.287 | ||
| ENC002938 |  |
0.643 | D0R6RC |  |
0.267 | ||
| ENC003115 |  |
0.640 | D04AIT |  |
0.266 | ||
| ENC003829 |  |
0.623 | D07MGA |  |
0.258 | ||
| ENC002692 |  |
0.532 | D02GAC |  |
0.254 | ||
| ENC002633 |  |
0.527 | D0R9WP |  |
0.250 | ||
| ENC005094 |  |
0.519 | D07JHH |  |
0.246 | ||
| ENC002516 |  |
0.513 | D0G4KG |  |
0.239 | ||
| ENC003472 |  |
0.500 | D0C1SF |  |
0.235 | ||