NPs Basic Information
|
Name |
Penicibisabolane F
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoicacid
|
|
| SMILES |
CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O
|
|
| InChI |
InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1
|
|
| InChIKey |
ISHXRANDGDVGJS-BONVTDFDSA-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: | 282.34 | ALogp: | 2.1 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.616 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.959 | MDCK Permeability: | 0.00000638 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.056 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.134 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.242 | Plasma Protein Binding (PPB): | 49.42% |
| Volume Distribution (VD): | 0.311 | Fu: | 53.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.411 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.073 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.628 | Half-life (T1/2): | 0.902 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.252 |
| Drug-inuced Liver Injury (DILI): | 0.847 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.07 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.222 |
| Respiratory Toxicity: | 0.019 |
——————————————————————————————————————————
*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 | ||
| ENC004442 |  |
1.000 | D0BA6T |  |
0.314 | ||
| ENC002564 |  |
0.776 | D0P7JZ |  |
0.301 | ||
| ENC002383 |  |
0.667 | D05VIX |  |
0.295 | ||
| ENC002565 |  |
0.667 | D0K5CB |  |
0.289 | ||
| ENC003302 |  |
0.667 | D02ZJI |  |
0.289 | ||
| ENC002688 |  |
0.661 | D08HVR |  |
0.286 | ||
| ENC005623 |  |
0.651 | D0Y6KO |  |
0.286 | ||
| ENC005622 |  |
0.651 | D0C4YC |  |
0.281 | ||
| ENC004194 |  |
0.600 | D01WJL |  |
0.281 | ||
| ENC002474 |  |
0.578 | D0I3RO |  |
0.278 | ||