(1R,2S,4R,7S,9S,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol
| Internal ID | a7db1d2e-fd21-4eb1-bf7b-c12944f9e65b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1R,2S,4R,7S,9S,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-17(2)10-13(21)11-18(3)16(17)8-15(22)14-7-12-9-20(14,18)6-5-19(12,4)23/h12-16,21-23H,5-11H2,1-4H3/t12-,13+,14+,15-,16-,18-,19-,20+/m0/s1 |
| InChI Key | XQVVNUQPNCRRAK-FYMOVTPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4R,7S,9S,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c05eed30-83b9-11ee-82ba-db584833cccc.jpg "2D Structure of (1R,2S,4R,7S,9S,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5507 | 55.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5454 | 54.54% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8693 | 86.93% |
| P-glycoprotein inhibitior | - | 0.8852 | 88.52% |
| P-glycoprotein substrate | - | 0.7359 | 73.59% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | - | 0.9412 | 94.12% |
| CYP2C9 inhibition | - | 0.7706 | 77.06% |
| CYP2C19 inhibition | - | 0.8679 | 86.79% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.7125 | 71.25% |
| CYP2C8 inhibition | - | 0.7646 | 76.46% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6591 | 65.91% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.6873 | 68.73% |
| Skin irritation | - | 0.5205 | 52.05% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6574 | 65.74% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7378 | 73.78% |
| skin sensitisation | - | 0.5994 | 59.94% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6559 | 65.59% |
| Acute Oral Toxicity (c) | III | 0.7370 | 73.70% |
| Estrogen receptor binding | + | 0.8411 | 84.11% |
| Androgen receptor binding | + | 0.6036 | 60.36% |
| Thyroid receptor binding | + | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | + | 0.7447 | 74.47% |
| Aromatase binding | + | 0.7053 | 70.53% |
| PPAR gamma | - | 0.6885 | 68.85% |
| Honey bee toxicity | - | 0.7263 | 72.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9448 | 94.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.71% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.95% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.71% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.09% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.97% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.09% | 90.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.54% | 95.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.65% | 85.30% |
| CHEMBL204 | P00734 | Thrombin | 82.32% | 96.01% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.07% | 95.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.56% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 12151141 |
| LOTUS | LTS0228770 |
| wikiData | Q105340122 |