NPs Basic Information
|
Name |
bipolenin D
|
| Molecular Formula | C16H26O2 | |
| IUPAC Name* |
4-methoxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecane
|
|
| SMILES |
C=C1C2C(OC)OCC3C2C(C(C)C)CCC13C
|
|
| InChI |
InChI=1S/C16H26O2/c1-9(2)11-6-7-16(4)10(3)13-14(11)12(16)8-18-15(13)17-5/h9,11-15H,3,6-8H2,1-2,4-5H3/t11-,12+,13+,14+,15-,16+/m1/s1
|
|
| InChIKey |
ZJLJNFGVUZUDJH-GWNLFYIMSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 250.38 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.683 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.085 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.708 | Plasma Protein Binding (PPB): | 82.16% |
| Volume Distribution (VD): | 1.427 | Fu: | 10.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.791 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.95 |
| CYP2C9-inhibitor: | 0.078 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.296 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.506 |
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ADMET: Excretion
| Clearance (CL): | 8.195 | Half-life (T1/2): | 0.032 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.254 |
| Drug-inuced Liver Injury (DILI): | 0.087 | AMES Toxicity: | 0.085 |
| Rat Oral Acute Toxicity: | 0.62 | Maximum Recommended Daily Dose: | 0.336 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.044 |
| Respiratory Toxicity: | 0.801 |
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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 | ||
| ENC001878 |  |
0.727 | D04CSZ |  |
0.258 | ||
| ENC001293 |  |
0.576 | D0Y5ZA |  |
0.220 | ||
| ENC004835 |  |
0.557 | D0Y7LD |  |
0.211 | ||
| ENC002277 |  |
0.557 | D0S3WH |  |
0.207 | ||
| ENC005457 |  |
0.474 | D0B4RU |  |
0.202 | ||
| ENC000976 |  |
0.443 | D0D2VS |  |
0.196 | ||
| ENC002553 |  |
0.429 | D04SFH |  |
0.194 | ||
| ENC003488 |  |
0.424 | D0N6FH |  |
0.193 | ||
| ENC000535 |  |
0.406 | D0A2AJ |  |
0.193 | ||
| ENC001140 |  |
0.406 | D0G5CF |  |
0.191 | ||