(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione
| Internal ID | 91ed36fe-bbb3-41aa-8907-bcf6422162b4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione |
| SMILES (Canonical) | CC1=CC(CC(=C)CCC2CCC(=O)C(C2(C)C)(C(=O)C1)O)O |
| SMILES (Isomeric) | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC(=O)[C@](C2(C)C)(C(=O)C1)O)O |
| InChI | InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14-15,20,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,19-/m1/s1 |
| InChI Key | HZQWADRFALGEMB-RWWSSNQSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r4e6s11r-16-dihydroxy-41515-trimethyl-8-methylidenebicyclo931pentadec-4-ene-214-dione.jpg "2D Structure of (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.6112 | 61.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7791 | 77.91% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | - | 0.2282 | 22.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5179 | 51.79% |
| BSEP inhibitior | - | 0.6821 | 68.21% |
| P-glycoprotein inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein substrate | - | 0.7999 | 79.99% |
| CYP3A4 substrate | + | 0.5821 | 58.21% |
| CYP2C9 substrate | - | 0.8208 | 82.08% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.6526 | 65.26% |
| CYP2C9 inhibition | - | 0.8167 | 81.67% |
| CYP2C19 inhibition | - | 0.7728 | 77.28% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8321 | 83.21% |
| CYP2C8 inhibition | - | 0.8673 | 86.73% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6425 | 64.25% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8750 | 87.50% |
| Skin irritation | + | 0.6220 | 62.20% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5572 | 55.72% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7108 | 71.08% |
| skin sensitisation | - | 0.5705 | 57.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5090 | 50.90% |
| Acute Oral Toxicity (c) | I | 0.4753 | 47.53% |
| Estrogen receptor binding | + | 0.7197 | 71.97% |
| Androgen receptor binding | - | 0.5791 | 57.91% |
| Thyroid receptor binding | - | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.7076 | 70.76% |
| Aromatase binding | + | 0.5251 | 52.51% |
| PPAR gamma | - | 0.6284 | 62.84% |
| Honey bee toxicity | - | 0.8821 | 88.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 93.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.72% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.80% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.22% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.08% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.14% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.89% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.89% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.34% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163027803 |
| LOTUS | LTS0216238 |
| wikiData | Q105035803 |