10,11-Dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione
| Internal ID | 073043ce-2a23-4fb5-8b36-bf6ef3e7cd16 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione |
| SMILES (Canonical) | CC1=CC(=O)CC(=C)CCC2CCC(=O)C(C2(C)C)(C(C1)O)O |
| SMILES (Isomeric) | CC1=CC(=O)CC(=C)CCC2CCC(=O)C(C2(C)C)(C(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/h10,14,17,22-23H,1,5-9,11H2,2-4H3 |
| InChI Key | BGLFCTUQGKZUGQ-UHFFFAOYSA-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 | 1.60 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,11-Dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1011-dihydroxy-81515-trimethyl-4-methylidenebicyclo931pentadec-7-ene-612-dione.jpg "2D Structure of 10,11-Dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.6055 | 60.55% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7917 | 79.17% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.7881 | 78.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5321 | 53.21% |
| BSEP inhibitior | - | 0.5730 | 57.30% |
| P-glycoprotein inhibitior | - | 0.8859 | 88.59% |
| P-glycoprotein substrate | - | 0.8294 | 82.94% |
| CYP3A4 substrate | + | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 0.7739 | 77.39% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.6455 | 64.55% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | - | 0.7412 | 74.12% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.8129 | 81.29% |
| CYP2C8 inhibition | - | 0.8138 | 81.38% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6508 | 65.08% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | + | 0.5893 | 58.93% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4757 | 47.57% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | - | 0.5985 | 59.85% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5629 | 56.29% |
| Acute Oral Toxicity (c) | I | 0.3992 | 39.92% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | + | 0.5528 | 55.28% |
| Thyroid receptor binding | + | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | + | 0.8188 | 81.88% |
| Aromatase binding | + | 0.5736 | 57.36% |
| PPAR gamma | - | 0.5268 | 52.68% |
| Honey bee toxicity | - | 0.8996 | 89.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 93.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.15% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.64% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.71% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.02% | 96.43% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.43% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.91% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.04% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.91% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.06% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.80% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.50% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74397063 |
| LOTUS | LTS0017774 |
| wikiData | Q104935608 |