NPs Basic Information
|
Name |
(1R,4S,5S,8S,10S,13R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecan-4-ol
|
| Molecular Formula | C20H34O | |
| IUPAC Name* |
(1R,4S,5S,8S,10S,13R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecan-4-ol
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|
| SMILES |
C[C@@H]1CC[C@H]2C[C@@]3(CC[C@H]4C3[C@@]1(C2(C)C)CC[C@]4(C)O)C
|
|
| InChI |
InChI=1S/C20H34O/c1-13-6-7-14-12-18(4)9-8-15-16(18)20(13,17(14,2)3)11-10-19(15,5)21/h13-16,21H,6-12H2,1-5H3/t13-,14+,15+,16?,18+,19+,20-/m1/s1
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|
| InChIKey |
RLFWGQVIKYIGGM-RSMOHBFXSA-N
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|
| Synonyms |
Wickerol A
|
|
| CAS | NA | |
| PubChem CID | 102026162 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 290.5 | ALogp: | 5.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.945 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.391 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.245 | Plasma Protein Binding (PPB): | 93.21% |
| Volume Distribution (VD): | 1.117 | Fu: | 6.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.106 | CYP1A2-substrate: | 0.301 |
| CYP2C19-inhibitor: | 0.215 | CYP2C19-substrate: | 0.931 |
| CYP2C9-inhibitor: | 0.298 | CYP2C9-substrate: | 0.293 |
| CYP2D6-inhibitor: | 0.24 | CYP2D6-substrate: | 0.338 |
| CYP3A4-inhibitor: | 0.89 | CYP3A4-substrate: | 0.492 |
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ADMET: Excretion
| Clearance (CL): | 14.514 | Half-life (T1/2): | 0.056 |
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ADMET: Toxicity
| hERG Blockers: | 0.125 | Human Hepatotoxicity (H-HT): | 0.251 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.859 |
| Skin Sensitization: | 0.892 | Carcinogencity: | 0.242 |
| Eye Corrosion: | 0.642 | Eye Irritation: | 0.45 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC004227 |  |
0.629 | D0U3GL |  |
0.356 | ||
| ENC006063 |  |
0.629 | D0Q6NZ |  |
0.337 | ||
| ENC004411 |  |
0.487 | D08QKJ |  |
0.330 | ||
| ENC004410 |  |
0.468 | D0Z1XD |  |
0.326 | ||
| ENC004409 |  |
0.450 | D0I2SD |  |
0.316 | ||
| ENC001893 |  |
0.429 | D0L2LS |  |
0.312 | ||
| ENC002608 |  |
0.420 | D04DJN |  |
0.303 | ||
| ENC002099 |  |
0.415 | D00VZZ |  |
0.301 | ||
| ENC006062 |  |
0.390 | D09NNA |  |
0.290 | ||
| ENC001172 |  |
0.389 | D04GJN |  |
0.276 | ||