(3R,8R,9S,13R)-9-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
| Internal ID | c81eaaae-8f91-4cdf-8504-e7013d24f914 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (3R,8R,9S,13R)-9-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one |
| SMILES (Canonical) | CC1(CCCC2(C1C(CC3=C2C4CC(C3)C(=C)C4=O)O)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1[C@H](CC3=C2C4C[C@H](C3)C(=C)C4=O)O)(C)C |
| InChI | InChI=1S/C20H28O2/c1-11-12-8-13-10-15(21)18-19(2,3)6-5-7-20(18,4)16(13)14(9-12)17(11)22/h12,14-15,18,21H,1,5-10H2,2-4H3/t12-,14?,15-,18+,20-/m0/s1 |
| InChI Key | QHOWQXWLNCVFJX-NYLZMJOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,8R,9S,13R)-9-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/b1c05ce0-82a3-11ee-8cee-158cb25bd439.jpg "2D Structure of (3R,8R,9S,13R)-9-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7379 | 73.79% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6382 | 63.82% |
| P-glycoprotein inhibitior | - | 0.7322 | 73.22% |
| P-glycoprotein substrate | - | 0.7754 | 77.54% |
| CYP3A4 substrate | + | 0.6227 | 62.27% |
| CYP2C9 substrate | - | 0.7651 | 76.51% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.9177 | 91.77% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | - | 0.7056 | 70.56% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.7697 | 76.97% |
| CYP2C8 inhibition | - | 0.7869 | 78.69% |
| CYP inhibitory promiscuity | - | 0.8262 | 82.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.5336 | 53.36% |
| Skin irritation | + | 0.6597 | 65.97% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6385 | 63.85% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | + | 0.5240 | 52.40% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6276 | 62.76% |
| Acute Oral Toxicity (c) | III | 0.8316 | 83.16% |
| Estrogen receptor binding | + | 0.6213 | 62.13% |
| Androgen receptor binding | + | 0.6296 | 62.96% |
| Thyroid receptor binding | + | 0.6184 | 61.84% |
| Glucocorticoid receptor binding | + | 0.7476 | 74.76% |
| Aromatase binding | - | 0.5107 | 51.07% |
| PPAR gamma | + | 0.6450 | 64.50% |
| Honey bee toxicity | - | 0.7789 | 77.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.44% | 95.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.12% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.25% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.36% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.65% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102465608 |
| LOTUS | LTS0107461 |
| wikiData | Q105221059 |