6,13-dihydroxypunctaporonin E
| Internal ID | 94f01eb3-635f-47d0-b8ac-3f7027faa5df |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2R,2aS,3S,4aR,7R,7aR,7bR)-2,7a-bis(hydroxymethyl)-2,4a-dimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O5/c1-12-4-3-10(18)14(12,8-17)9-5-13(2,7-16)15(9,20)11(19)6-12/h3-4,9-11,16-20H,5-8H2,1-2H3/t9-,10-,11+,12+,13-,14+,15-/m1/s1 |
| InChI Key | FFTWNBUZGPVTOT-BXPKWHOZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O5 |
| Molecular Weight | 284.35 g/mol |
| Exact Mass | 284.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| (2R,2aS,3S,4aR,7R,7aR,7bR)-2,7a-bis(hydroxymethyl)-2,4a-dimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol |
| (2R,2aS,3S,4aR,7R,7aR,7bR)-2,7a-bis(hydroxymethyl)-2,4a-dimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta(g)indene-2a,3,7-triol |
| RefChem:103715 |
| CHEBI:211821 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9130 | 91.30% |
| Caco-2 | - | 0.6057 | 60.57% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4946 | 49.46% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8654 | 86.54% |
| BSEP inhibitior | - | 0.6938 | 69.38% |
| P-glycoprotein inhibitior | - | 0.9537 | 95.37% |
| P-glycoprotein substrate | - | 0.7909 | 79.09% |
| CYP3A4 substrate | + | 0.5763 | 57.63% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.8909 | 89.09% |
| CYP2C9 inhibition | - | 0.8846 | 88.46% |
| CYP2C19 inhibition | - | 0.8344 | 83.44% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.7967 | 79.67% |
| CYP2C8 inhibition | - | 0.8217 | 82.17% |
| CYP inhibitory promiscuity | - | 0.9626 | 96.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6626 | 66.26% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.6968 | 69.68% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6265 | 62.65% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5755 | 57.55% |
| Estrogen receptor binding | + | 0.5590 | 55.90% |
| Androgen receptor binding | + | 0.6207 | 62.07% |
| Thyroid receptor binding | + | 0.5336 | 53.36% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | - | 0.7002 | 70.02% |
| Honey bee toxicity | - | 0.8617 | 86.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9062 | 90.62% |
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 | 95.04% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.99% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.77% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.82% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588346 |
| LOTUS | LTS0137816 |
| wikiData | Q104994669 |