NPs Basic Information
|
Name |
Verrulactone A
|
| Molecular Formula | C28H18O12 | |
| IUPAC Name* |
2,3,7-trihydroxy-9-methoxy-1-(2,3,7-trihydroxy-9-methoxy-6-oxobenzo[c]chromen-1-yl)benzo[c]chromen-6-one
|
|
| SMILES |
COC1=CC2=C(C(=C1)O)C(=O)OC3=C2C(=C(C(=C3)O)O)C4=C(C(=CC5=C4C6=C(C(=CC(=C6)OC)O)C(=O)O5)O)O
|
|
| InChI |
InChI=1S/C28H18O12/c1-37-9-3-11-19(13(29)5-9)27(35)39-17-7-15(31)25(33)23(21(11)17)24-22-12-4-10(38-2)6-14(30)20(12)28(36)40-18(22)8-16(32)26(24)34/h3-8,29-34H,1-2H3
|
|
| InChIKey |
ZSHZQCWUSDSOFB-UHFFFAOYSA-N
|
|
| Synonyms |
Verrulactone A; CHEMBL2011360; DTXSID401336395; 1369367-58-7
|
|
| CAS | 1369367-58-7 | |
| PubChem CID | 57404538 | |
| ChEMBL ID | CHEMBL2011360 |
*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: | 546.4 | ALogp: | 4.7 |
| HBD: | 6 | HBA: | 12 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 192.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 40 | QED Weighted: | 0.101 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.768 | MDCK Permeability: | 0.00000722 |
| Pgp-inhibitor: | 0.175 | Pgp-substrate: | 0.061 |
| Human Intestinal Absorption (HIA): | 0.957 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 85.59% |
| Volume Distribution (VD): | 0.49 | Fu: | 37.32% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.748 | CYP1A2-substrate: | 0.703 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.045 |
| CYP2C9-inhibitor: | 0.632 | CYP2C9-substrate: | 0.905 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.282 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.017 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.273 | Half-life (T1/2): | 0.591 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.994 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.008 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.926 |
| Respiratory Toxicity: | 0.015 |
——————————————————————————————————————————
*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 | ||
| ENC005112 |  |
0.700 | D0K8KX |  |
0.308 | ||
| ENC004390 |  |
0.656 | D04AIT |  |
0.292 | ||
| ENC005425 |  |
0.480 | D06GCK |  |
0.288 | ||
| ENC000922 |  |
0.477 | D02TJS |  |
0.266 | ||
| ENC003507 |  |
0.467 | D0AZ8C |  |
0.238 | ||
| ENC000912 |  |
0.467 | D07MGA |  |
0.230 | ||
| ENC001411 |  |
0.458 | D06NSS |  |
0.228 | ||
| ENC005427 |  |
0.448 | D0FX2Q |  |
0.227 | ||
| ENC005426 |  |
0.444 | D0TC7C |  |
0.215 | ||
| ENC003154 |  |
0.439 | D0I9HF |  |
0.206 | ||