NPs Basic Information
|
Name |
Penicibisabolane A
|
| Molecular Formula | C12H12O6 | |
| IUPAC Name* |
2-(2-carboxyethyl)-2-methyl-1,3-benzodioxole-5-carboxylicacid
|
|
| SMILES |
CC1(CCC(=O)O)Oc2ccc(C(=O)O)cc2O1
|
|
| InChI |
InChI=1S/C12H12O6/c1-12(5-4-10(13)14)17-8-3-2-7(11(15)16)6-9(8)18-12/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)/t12-/m1/s1
|
|
| InChIKey |
QKHXDSYYPUWDLL-GFCCVEGCSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 252.22 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.854 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.665 | MDCK Permeability: | 0.00005950 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.988 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.122 | Plasma Protein Binding (PPB): | 79.80% |
| Volume Distribution (VD): | 0.23 | Fu: | 10.97% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.163 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.03 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.161 | Half-life (T1/2): | 0.91 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.359 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.046 | Carcinogencity: | 0.089 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.189 |
| Respiratory Toxicity: | 0.018 |
——————————————————————————————————————————
*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 | ||
| ENC005626 |  |
0.635 | D06LHG |  |
0.288 | ||
| ENC005620 |  |
0.606 | D0A6KR |  |
0.287 | ||
| ENC001626 |  |
0.406 | D06VNK |  |
0.278 | ||
| ENC005711 |  |
0.388 | D09BHB |  |
0.263 | ||
| ENC004158 |  |
0.386 | D02AQY |  |
0.261 | ||
| ENC004350 |  |
0.379 | D01WJL |  |
0.258 | ||
| ENC004187 |  |
0.377 | D0C4YC |  |
0.258 | ||
| ENC004186 |  |
0.377 | D00ENY |  |
0.254 | ||
| ENC003405 |  |
0.377 | D0GY5Z |  |
0.254 | ||
| ENC004157 |  |
0.366 | D0L7FM |  |
0.250 | ||