NPs Basic Information
|
Name |
(5R*,5aR*,9aR*)-4,5,5a,6,7,8,9,9a-Octahydro-6,6,9a-trimethylnaphtho[1,2-c]furan-5-ol
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-ol
|
|
| SMILES |
CC1(C)CCCC2(C)c3cocc3CC(O)C12
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|
| InChI |
InChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)11-9-17-8-10(11)7-12(16)13(14)15/h8-9,12-13,16H,4-7H2,1-3H3/t12-,13-,15+/m0/s1
|
|
| InChIKey |
OYDRPAIFPPLNFN-KCQAQPDRSA-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: | 234.34 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 33.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.545 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.033 |
| 30% Bioavailability (F30%): | 0.611 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.683 | Plasma Protein Binding (PPB): | 94.13% |
| Volume Distribution (VD): | 2.099 | Fu: | 11.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.368 |
| CYP2C19-inhibitor: | 0.284 | CYP2C19-substrate: | 0.592 |
| CYP2C9-inhibitor: | 0.264 | CYP2C9-substrate: | 0.463 |
| CYP2D6-inhibitor: | 0.238 | CYP2D6-substrate: | 0.84 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.286 |
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ADMET: Excretion
| Clearance (CL): | 14.831 | Half-life (T1/2): | 0.132 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.136 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.144 |
| Skin Sensitization: | 0.143 | Carcinogencity: | 0.917 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.033 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC000926 |  |
0.614 | D01CKY |  |
0.275 | ||
| ENC002921 |  |
0.394 | D0P6VV |  |
0.273 | ||
| ENC004836 |  |
0.348 | D0K0EK |  |
0.247 | ||
| ENC001075 |  |
0.343 | D0H1QY |  |
0.246 | ||
| ENC002832 |  |
0.326 | D0Z1XD |  |
0.241 | ||
| ENC002221 |  |
0.324 | D08QKJ |  |
0.237 | ||
| ENC000956 |  |
0.324 | D0W6DG |  |
0.235 | ||
| ENC002492 |  |
0.318 | D0B4RU |  |
0.233 | ||
| ENC001193 |  |
0.318 | D06XMU |  |
0.233 | ||
| ENC002087 |  |
0.317 | D03XES |  |
0.231 | ||