Hypocriol F
| Internal ID | fb84fccd-a92b-4612-a4c6-c5d241aad7a3 |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | [(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-18-10-11-22-25(30(8,16-33)14-28(22,4)5)21(18)13-36-27-24-19(2)12-23(38-20(3)34)26-29(6,7)15-31(9,17-37-27)32(24,26)35/h10-11,19,23-24,26-27,33,35H,12-17H2,1-9H3/t19-,23+,24-,26+,27+,30-,31-,32-/m1/s1 |
| InChI Key | JGYIONACGHATIB-SXLCYRRSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL3906300 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9391 | 93.91% |
| Caco-2 | - | 0.6565 | 65.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8164 | 81.64% |
| OATP1B3 inhibitior | + | 0.8779 | 87.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.7661 | 76.61% |
| P-glycoprotein substrate | + | 0.6636 | 66.36% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.6538 | 65.38% |
| CYP2C19 inhibition | - | 0.6445 | 64.45% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.7129 | 71.29% |
| CYP inhibitory promiscuity | - | 0.7653 | 76.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8935 | 89.35% |
| Skin irritation | - | 0.8224 | 82.24% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | + | 0.6323 | 63.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4738 | 47.38% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4631 | 46.31% |
| Acute Oral Toxicity (c) | III | 0.4305 | 43.05% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.6957 | 69.57% |
| Thyroid receptor binding | + | 0.6531 | 65.31% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.7710 | 77.10% |
| PPAR gamma | + | 0.6914 | 69.14% |
| Honey bee toxicity | - | 0.7476 | 74.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 96.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.86% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.74% | 96.39% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.29% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.20% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.57% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.22% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.19% | 96.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.76% | 90.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.76% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.67% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.18% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.79% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.13% | 92.94% |
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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| PubChem | 132525307 |
| LOTUS | LTS0136626 |
| wikiData | Q105127777 |