7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol
| Internal ID | afc84e27-2563-46e8-b0da-91a2b95f2605 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-12(2)6-9-14(8-16)10(17)4-5-13(14,3)7-11(18)15(9,12)19/h4-5,9-11,16-19H,6-8H2,1-3H3 |
| InChI Key | BHYNWCIZAMGPRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7a-hydroxymethyl-224a-trimethyl-3477b-tetrahydro-1h-cyclobutagindene-2a37-triol.jpg "2D Structure of 7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9567 | 95.67% |
| Caco-2 | - | 0.6209 | 62.09% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5764 | 57.64% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | - | 0.7845 | 78.45% |
| P-glycoprotein inhibitior | - | 0.9475 | 94.75% |
| P-glycoprotein substrate | - | 0.7550 | 75.50% |
| CYP3A4 substrate | + | 0.5856 | 58.56% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.7920 | 79.20% |
| CYP2C9 inhibition | - | 0.8536 | 85.36% |
| CYP2C19 inhibition | - | 0.8543 | 85.43% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | - | 0.9036 | 90.36% |
| CYP inhibitory promiscuity | - | 0.9426 | 94.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6793 | 67.93% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9335 | 93.35% |
| Skin irritation | - | 0.6528 | 65.28% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6615 | 66.15% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5025 | 50.25% |
| skin sensitisation | - | 0.8019 | 80.19% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5934 | 59.34% |
| Acute Oral Toxicity (c) | III | 0.5670 | 56.70% |
| Estrogen receptor binding | + | 0.5653 | 56.53% |
| Androgen receptor binding | + | 0.6086 | 60.86% |
| Thyroid receptor binding | - | 0.5102 | 51.02% |
| Glucocorticoid receptor binding | + | 0.5648 | 56.48% |
| Aromatase binding | + | 0.5439 | 54.39% |
| PPAR gamma | - | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.8751 | 87.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 | 96.02% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.63% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.24% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.58% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.28% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73018355 |
| LOTUS | LTS0141824 |
| wikiData | Q103816758 |