NPs Basic Information
|
Name |
Bipolariterpene B
|
| Molecular Formula | C25H38O5 | |
| IUPAC Name* |
6,9,17-trihydroxy-18-(1-hydroxypropan-2-yl)-1,5,9,13-tetramethylbicyclo[13.3.0]octadeca-4,10,13,17-tetraen-16-one
|
|
| SMILES |
CC1=CCC2(C)C(=O)C(O)=C(C(C)CO)C2CC=C(C)C(O)CCC(C)(O)C=CC1
|
|
| InChI |
InChI=1S/C25H38O5/c1-16-7-6-12-24(4,30)13-11-20(27)17(2)8-9-19-21(18(3)15-26)22(28)23(29)25(19,5)14-10-16/h6,8,10,12,18-20,26-28,30H,7,9,11,13-15H2,1-5H3/b12-6+,16-10+,17-8+/t18-,19-,20+,24-,25+/m1/s1
|
|
| InChIKey |
YXKKTYNJBVBBCB-JVUIJSOYSA-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: | 418.57 | ALogp: | 4.2 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.485 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.299 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.325 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.013 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.97 | Plasma Protein Binding (PPB): | 78.64% |
| Volume Distribution (VD): | 0.978 | Fu: | 14.17% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.253 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.714 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.109 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.797 | CYP3A4-substrate: | 0.486 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.389 | Half-life (T1/2): | 0.179 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.076 |
| Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.095 | Maximum Recommended Daily Dose: | 0.182 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.188 |
——————————————————————————————————————————
*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 | ||
| ENC001882 |  |
0.663 | D0D1SG |  |
0.248 | ||
| ENC002974 |  |
0.663 | D08PIQ |  |
0.244 | ||
| ENC003560 |  |
0.663 | D0IL7L |  |
0.238 | ||
| ENC004109 |  |
0.626 | D0V9DZ |  |
0.234 | ||
| ENC005685 |  |
0.626 | D04GJN |  |
0.233 | ||
| ENC005683 |  |
0.550 | D01CKY |  |
0.231 | ||
| ENC003210 |  |
0.537 | D0CW1P |  |
0.230 | ||
| ENC006130 |  |
0.480 | D03BLF |  |
0.230 | ||
| ENC004376 |  |
0.386 | D0IT2G |  |
0.230 | ||
| ENC001963 |  |
0.325 | D07DVK |  |
0.230 | ||