NPs Basic Information
|
Name |
Rhizophol B
|
| Molecular Formula | C22H22O6 | |
| IUPAC Name* |
8-hydroxy-3-methyl-2-[2-[(2R)-oxiran-2-yl]propan-2-yloxy]-1-propanoylxanthen-9-one
|
|
| SMILES |
CCC(=O)C1=C(C(=CC2=C1C(=O)C3=C(C=CC=C3O2)O)C)OC(C)(C)[C@H]4CO4
|
|
| InChI |
InChI=1S/C22H22O6/c1-5-12(23)18-19-15(27-14-8-6-7-13(24)17(14)20(19)25)9-11(2)21(18)28-22(3,4)16-10-26-16/h6-9,16,24H,5,10H2,1-4H3/t16-/m1/s1
|
|
| InChIKey |
SZHGDNPHWKQUIJ-MRXNPFEDSA-N
|
|
| Synonyms |
Rhizophol B
|
|
| CAS | NA | |
| PubChem CID | 146682296 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 382.4 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.39 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.831 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.08 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.025 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 95.72% |
| Volume Distribution (VD): | 0.611 | Fu: | 2.29% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.789 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.624 | CYP2C19-substrate: | 0.132 |
| CYP2C9-inhibitor: | 0.876 | CYP2C9-substrate: | 0.591 |
| CYP2D6-inhibitor: | 0.549 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.331 | CYP3A4-substrate: | 0.409 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 1.814 | Half-life (T1/2): | 0.113 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.927 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.659 |
| Rat Oral Acute Toxicity: | 0.501 | Maximum Recommended Daily Dose: | 0.908 |
| Skin Sensitization: | 0.43 | Carcinogencity: | 0.77 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.167 |
| Respiratory Toxicity: | 0.375 |
——————————————————————————————————————————
*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 | ||
| ENC005671 |  |
0.475 | D06GCK |  |
0.272 | ||
| ENC005672 |  |
0.475 | D0Z3DY |  |
0.269 | ||
| ENC004887 |  |
0.465 | D0O6KE |  |
0.267 | ||
| ENC004883 |  |
0.465 | D0W7WC |  |
0.262 | ||
| ENC002106 |  |
0.457 | D0K8KX |  |
0.259 | ||
| ENC002284 |  |
0.457 | D0G7IY |  |
0.257 | ||
| ENC004886 |  |
0.457 | D06NSS |  |
0.248 | ||
| ENC001749 |  |
0.447 | D0G5UB |  |
0.248 | ||
| ENC005673 |  |
0.441 | D0H2ZW |  |
0.245 | ||
| ENC005674 |  |
0.441 | D0I1FQ |  |
0.244 | ||