3,3a,5,5-tetramethyl-2,3,3b,4,6,7-hexahydro-1H-cyclopenta[a]pentalene-2,6a,7a-triol
| Internal ID | 9e3891e1-d0ff-434f-acbb-eac669db05fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 3,3a,5,5-tetramethyl-2,3,3b,4,6,7-hexahydro-1H-cyclopenta[a]pentalene-2,6a,7a-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h9-11,16-18H,5-8H2,1-4H3 |
| InChI Key | MXIZCSZWQVEQQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,3a,5,5-tetramethyl-2,3,3b,4,6,7-hexahydro-1H-cyclopenta[a]pentalene-2,6a,7a-triol](https://plantaedb.com/storage/docs/compounds/2023/11/33a55-tetramethyl-233b467-hexahydro-1h-cyclopentaapentalene-26a7a-triol.jpg "2D Structure of 3,3a,5,5-tetramethyl-2,3,3b,4,6,7-hexahydro-1H-cyclopenta[a]pentalene-2,6a,7a-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.5705 | 57.05% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5518 | 55.18% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8078 | 80.78% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.8316 | 83.16% |
| CYP3A4 substrate | + | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 0.5641 | 56.41% |
| CYP2D6 substrate | - | 0.7203 | 72.03% |
| CYP3A4 inhibition | - | 0.8998 | 89.98% |
| CYP2C9 inhibition | - | 0.8197 | 81.97% |
| CYP2C19 inhibition | - | 0.8474 | 84.74% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.7187 | 71.87% |
| CYP2C8 inhibition | - | 0.9458 | 94.58% |
| CYP inhibitory promiscuity | - | 0.9449 | 94.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6075 | 60.75% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.7284 | 72.84% |
| Skin irritation | + | 0.5203 | 52.03% |
| Skin corrosion | - | 0.8911 | 89.11% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7076 | 70.76% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6394 | 63.94% |
| skin sensitisation | - | 0.6260 | 62.60% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4661 | 46.61% |
| Acute Oral Toxicity (c) | III | 0.3831 | 38.31% |
| Estrogen receptor binding | + | 0.5615 | 56.15% |
| Androgen receptor binding | + | 0.5442 | 54.42% |
| Thyroid receptor binding | + | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | + | 0.5705 | 57.05% |
| Aromatase binding | + | 0.5973 | 59.73% |
| PPAR gamma | - | 0.7232 | 72.32% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8952 | 89.52% |
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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.80% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.43% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.11% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14487976 |
| LOTUS | LTS0043313 |
| wikiData | Q104172145 |