NPs Basic Information
|
Name |
Bipolariterpene A
|
| Molecular Formula | C27H40O6 | |
| IUPAC Name* |
2-[6,17-dihydroxy-9-(hydroxymethyl)-1,5,13-trimethyl-18-oxo-16-bicyclo[13.3.0]octadeca-4,9,13,16-tetraenyl]propylacetate
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| SMILES |
CC(=O)OCC(C)C1=C(O)C(=O)C2(C)CC=C(C)CCC=C(CO)CCC(O)C(C)=CCC12
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| InChI |
InChI=1S/C27H40O6/c1-17-7-6-8-21(15-28)10-12-23(30)18(2)9-11-22-24(19(3)16-33-20(4)29)25(31)26(32)27(22,5)14-13-17/h8-9,13,19,22-23,28,30-31H,6-7,10-12,14-16H2,1-5H3/b17-13+,18-9+,21-8-/t19-,22-,23+,27+/m1/s1
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| InChIKey |
XPKVSSFIPQIGGK-VQOSZFKESA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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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: | 460.61 | ALogp: | 4.7 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 33 | QED Weighted: | 0.396 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.585 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.782 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.078 | 20% Bioavailability (F20%): | 0.891 |
| 30% Bioavailability (F30%): | 0.089 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.856 | Plasma Protein Binding (PPB): | 88.48% |
| Volume Distribution (VD): | 0.662 | Fu: | 10.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.249 |
| CYP2C9-inhibitor: | 0.108 | CYP2C9-substrate: | 0.132 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.065 |
| CYP3A4-inhibitor: | 0.652 | CYP3A4-substrate: | 0.3 |
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ADMET: Excretion
| Clearance (CL): | 3.362 | Half-life (T1/2): | 0.333 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.669 |
| Drug-inuced Liver Injury (DILI): | 0.276 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.47 | Maximum Recommended Daily Dose: | 0.921 |
| Skin Sensitization: | 0.45 | Carcinogencity: | 0.966 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.45 |
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*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 | ||
| ENC003210 |  |
0.842 | D02CNR |  |
0.267 | ||
| ENC002974 |  |
0.722 | D0X4RS |  |
0.244 | ||
| ENC003560 |  |
0.722 | D09WYX |  |
0.238 | ||
| ENC001882 |  |
0.722 | D04GJN |  |
0.236 | ||
| ENC006130 |  |
0.602 | D02CJX |  |
0.233 | ||
| ENC005684 |  |
0.550 | D0KR5B |  |
0.231 | ||
| ENC005685 |  |
0.532 | D0V4WD |  |
0.228 | ||
| ENC004109 |  |
0.532 | D0V2JK |  |
0.226 | ||
| ENC004376 |  |
0.440 | D01CKY |  |
0.225 | ||
| ENC003799 |  |
0.361 | D04ATM |  |
0.225 | ||