NPs Basic Information
|
Name |
Bipolariterpene C
|
| Molecular Formula | C25H38O5 | |
| IUPAC Name* |
7,15-dihydroxy-6-(1-hydroxypropan-2-yl)-2,9,12,16-tetramethyl-19-oxatricyclo[14.2.1.05,9]nonadeca-2,6,11-trien-8-one
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| SMILES |
CC1=CCC2(C)C(=O)C(O)=C(C(C)CO)C2CC=C(C)C2CCC(C)(O2)C(O)CC1
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| InChI |
InChI=1S/C25H38O5/c1-15-6-9-20(27)25(5)13-11-19(30-25)16(2)7-8-18-21(17(3)14-26)22(28)23(29)24(18,4)12-10-15/h7,10,17-20,26-28H,6,8-9,11-14H2,1-5H3/b15-10+,16-7+/t17-,18-,19-,20-,24+,25+/m1/s1
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| InChIKey |
LAJNGEKHZMZDRF-AGJQUKJOSA-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: | 418.57 | ALogp: | 4.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.723 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.087 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.424 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.888 | Plasma Protein Binding (PPB): | 82.53% |
| Volume Distribution (VD): | 1.316 | Fu: | 7.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.277 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.457 | CYP3A4-substrate: | 0.537 |
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ADMET: Excretion
| Clearance (CL): | 16.981 | Half-life (T1/2): | 0.099 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.205 |
| Drug-inuced Liver Injury (DILI): | 0.12 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.468 | Maximum Recommended Daily Dose: | 0.762 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.212 |
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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 | ||
 |
D04GJN |  |
0.263 | ||||
|
D04VIS |  |
0.263 | ||||
|
D0K0EK |  |
0.261 | ||||
|
D0KR5B |  |
0.256 | ||||
|
D0C7JF |  |
0.254 | ||||
|
D0R7JT |  |
0.252 | ||||
|
D06XMU |  |
0.250 | ||||
|
D0L2LS |  |
0.248 | ||||
|
D0IX6I |  |
0.246 | ||||
|
D0D1SG |  |
0.246 | ||||