NPs Basic Information
|
Name |
pyrenolide A
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
(1S,2R,5Z,8E,10R)-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-diene-4,7-dione
|
|
| SMILES |
C[C@@H]1[C@H]2[C@H](O2)/C=C/C(=O)/C=C\C(=O)O1
|
|
| InChI |
InChI=1S/C10H10O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-6,8,10H,1H3/b4-2+,5-3-/t6-,8-,10+/m1/s1
|
|
| InChIKey |
RAWBOGKVAAFNEW-OBWSQBJISA-N
|
|
| Synonyms |
pyrenolide A; J0R1AI526G; 73413-74-8; UNII-J0R1AI526G; CHEMBL523450; 3,11-Dioxabicyclo(8.1.0)undeca-5,8-diene-4,7-dione, 2-methyl-, (1S,2R,5Z,8E,10R)-
|
|
| CAS | 73413-74-8 | |
| PubChem CID | 44576041 | |
| ChEMBL ID | CHEMBL523450 |
*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: | 194.18 | ALogp: | 0.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.422 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.611 | MDCK Permeability: | 0.00002600 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.985 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.92 | Plasma Protein Binding (PPB): | 80.72% |
| Volume Distribution (VD): | 1.65 | Fu: | 18.53% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.66 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.107 | CYP2C19-substrate: | 0.377 |
| CYP2C9-inhibitor: | 0.084 | CYP2C9-substrate: | 0.011 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.076 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.248 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.037 | Half-life (T1/2): | 0.876 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.291 |
| Drug-inuced Liver Injury (DILI): | 0.247 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.936 | Maximum Recommended Daily Dose: | 0.828 |
| Skin Sensitization: | 0.817 | Carcinogencity: | 0.838 |
| Eye Corrosion: | 0.763 | Eye Irritation: | 0.754 |
| Respiratory Toxicity: | 0.961 |
——————————————————————————————————————————
*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 | ||
| ENC005850 |  |
0.355 | D0K7LU |  |
0.222 | ||
| ENC005195 |  |
0.333 | D0Z8EX |  |
0.221 | ||
| ENC003139 |  |
0.333 | D03KXY |  |
0.217 | ||
| ENC003105 |  |
0.324 | D0C7JF |  |
0.188 | ||
| ENC005849 |  |
0.321 | D06BYV |  |
0.182 | ||
| ENC003788 |  |
0.321 | D0Y7DP |  |
0.181 | ||
| ENC002121 |  |
0.312 | D0CL9S |  |
0.181 | ||
| ENC005754 |  |
0.311 | D0D2VS |  |
0.176 | ||
| ENC002139 |  |
0.307 | D0G6AB |  |
0.174 | ||
| ENC001433 |  |
0.305 | D00OAY |  |
0.174 | ||