NPs Basic Information
|
Name |
14-Acetylhumulane
|
| Molecular Formula | C18H26O4 | |
| IUPAC Name* |
(5,7,9,9-tetramethyl-3,8-dioxocycloundeca-1,4-dien-1-yl)methylacetate
|
|
| SMILES |
CC(=O)OCC1=CCC(C)(C)C(=O)C(C)CC(C)=CC(=O)C1
|
|
| InChI |
InChI=1S/C18H26O4/c1-12-8-13(2)17(21)18(4,5)7-6-15(10-16(20)9-12)11-22-14(3)19/h6,9,13H,7-8,10-11H2,1-5H3/b12-9+,15-6-/t13-/m0/s1
|
|
| InChIKey |
WULSKSIOTVYACA-SXZUHYRJSA-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: | 306.4 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.568 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.94 | Plasma Protein Binding (PPB): | 62.41% |
| Volume Distribution (VD): | 0.642 | Fu: | 56.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.401 | CYP2C19-substrate: | 0.631 |
| CYP2C9-inhibitor: | 0.394 | CYP2C9-substrate: | 0.288 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.457 | CYP3A4-substrate: | 0.426 |
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ADMET: Excretion
| Clearance (CL): | 2.394 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.652 |
| Drug-inuced Liver Injury (DILI): | 0.28 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.891 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.513 |
| Eye Corrosion: | 0.357 | Eye Irritation: | 0.778 |
| Respiratory Toxicity: | 0.697 |
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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 | ||
| ENC005031 |  |
0.568 | D02CNR |  |
0.298 | ||
| ENC005034 |  |
0.565 | D0X4RS |  |
0.269 | ||
| ENC005032 |  |
0.378 | D09WYX |  |
0.259 | ||
| ENC005683 |  |
0.289 | D0V2JK |  |
0.257 | ||
| ENC003925 |  |
0.288 | D02CJX |  |
0.255 | ||
| ENC005782 |  |
0.287 | D0G7KJ |  |
0.248 | ||
| ENC003210 |  |
0.286 | D04GJN |  |
0.248 | ||
| ENC003754 |  |
0.277 | D08BDT |  |
0.238 | ||
| ENC004782 |  |
0.274 | D0I5DS |  |
0.236 | ||
| ENC000146 |  |
0.273 | D03ZZK |  |
0.236 | ||