11-Hydroxy-14-[[1-(13-hydroxy-4,4,7,10,14-pentamethyl-16-oxapentacyclo[11.2.1.02,9.03,7.09,14]hexadecan-11-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
| Internal ID | 69ed8c05-906f-47e8-8989-e2933337c576 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 11-hydroxy-14-[[1-(13-hydroxy-4,4,7,10,14-pentamethyl-16-oxapentacyclo[11.2.1.02,9.03,7.09,14]hexadecan-11-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H53N5O6/c1-10-37(5,6)41-19-30(49)35(51)47-28(34(50)45-43(41,47)48(53-9)27-14-12-11-13-26(27)41)17-25-21-46(23-44-25)29-18-42(52)39(8)20-31(54-42)32-33-36(3,4)15-16-38(33,7)22-40(32,39)24(29)2/h10-14,17,19,21,23-24,29,31-33,49,52H,1,15-16,18,20,22H2,2-9H3,(H,45,50) |
| InChI Key | QXXDYFVGMBQXIZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H53N5O6 |
| Molecular Weight | 735.90 g/mol |
| Exact Mass | 735.39958443 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-14-[[1-(13-hydroxy-4,4,7,10,14-pentamethyl-16-oxapentacyclo[11.2.1.02,9.03,7.09,14]hexadecan-11-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/eb9093c0-8656-11ee-8808-6f5d137334e1.jpg "2D Structure of 11-Hydroxy-14-[[1-(13-hydroxy-4,4,7,10,14-pentamethyl-16-oxapentacyclo[11.2.1.02,9.03,7.09,14]hexadecan-11-yl)imidazol-4-yl]methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | - | 0.8463 | 84.63% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4036 | 40.36% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7633 | 76.33% |
| BSEP inhibitior | + | 0.9900 | 99.00% |
| P-glycoprotein inhibitior | + | 0.7763 | 77.63% |
| P-glycoprotein substrate | + | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | - | 0.8029 | 80.29% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | + | 0.5693 | 56.93% |
| CYP2C9 inhibition | - | 0.6438 | 64.38% |
| CYP2C19 inhibition | - | 0.6425 | 64.25% |
| CYP2D6 inhibition | - | 0.8719 | 87.19% |
| CYP1A2 inhibition | - | 0.7391 | 73.91% |
| CYP2C8 inhibition | + | 0.8237 | 82.37% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4981 | 49.81% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.7582 | 75.82% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8126 | 81.26% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8360 | 83.60% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5985 | 59.85% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.7771 | 77.71% |
| Thyroid receptor binding | + | 0.6468 | 64.68% |
| Glucocorticoid receptor binding | + | 0.7407 | 74.07% |
| Aromatase binding | + | 0.6848 | 68.48% |
| PPAR gamma | + | 0.7270 | 72.70% |
| Honey bee toxicity | - | 0.6653 | 66.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.14% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.81% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.85% | 94.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.23% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.78% | 94.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.64% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.25% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.10% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.01% | 94.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.33% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.91% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.53% | 95.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.30% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.22% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.84% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.21% | 96.39% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.06% | 92.97% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.80% | 91.23% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.41% | 98.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.34% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74433642 |
| LOTUS | LTS0259890 |
| wikiData | Q105229950 |