(2s,5Ar,6r,9s,10as,10bs)-3,6,10b,11,11-pentamethyl 2,4,5,6,7,8,9,10,10a,10b-decahydro-1h-5a,9-methanocyclobuta[a]heptalen-2-ol
| Internal ID | 53f150ec-facc-4c5b-90ec-6b1278872e73 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,6S,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-16(20)19(5)11-15(21)17(12)19/h13-16,21H,6-11H2,1-5H3/t13-,14+,15+,16+,19+,20-/m1/s1 |
| InChI Key | LJXJCZTVOVJGOW-OTAXJETPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL4526598 |
| CHEBI:226325 |
| (1R,6S,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-ol |
![2D Structure of (2s,5Ar,6r,9s,10as,10bs)-3,6,10b,11,11-pentamethyl 2,4,5,6,7,8,9,10,10a,10b-decahydro-1h-5a,9-methanocyclobuta[a]heptalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/47fdea50-813b-11ee-b163-81a48ac34f24.jpg "2D Structure of (2s,5Ar,6r,9s,10as,10bs)-3,6,10b,11,11-pentamethyl 2,4,5,6,7,8,9,10,10a,10b-decahydro-1h-5a,9-methanocyclobuta[a]heptalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7986 | 79.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6247 | 62.47% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7464 | 74.64% |
| P-glycoprotein inhibitior | - | 0.8619 | 86.19% |
| P-glycoprotein substrate | - | 0.7342 | 73.42% |
| CYP3A4 substrate | + | 0.6091 | 60.91% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7196 | 71.96% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.6843 | 68.43% |
| CYP2C19 inhibition | - | 0.6987 | 69.87% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.6911 | 69.11% |
| CYP2C8 inhibition | - | 0.6376 | 63.76% |
| CYP inhibitory promiscuity | - | 0.8472 | 84.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5484 | 54.84% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | + | 0.5745 | 57.45% |
| Skin irritation | + | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5403 | 54.03% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6199 | 61.99% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6667 | 66.67% |
| Acute Oral Toxicity (c) | III | 0.8126 | 81.26% |
| Estrogen receptor binding | + | 0.7693 | 76.93% |
| Androgen receptor binding | + | 0.5643 | 56.43% |
| Thyroid receptor binding | + | 0.6389 | 63.89% |
| Glucocorticoid receptor binding | + | 0.6567 | 65.67% |
| Aromatase binding | + | 0.6383 | 63.83% |
| PPAR gamma | - | 0.6313 | 63.13% |
| Honey bee toxicity | - | 0.7608 | 76.08% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.93% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.83% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.52% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.46% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.73% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.99% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.73% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.53% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.98% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.07% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134163501 |
| LOTUS | LTS0033730 |
| wikiData | Q105152889 |