Hypocriol C
| Internal ID | 3ea2d430-2c7c-414b-8e95-7096fe8b24da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-4,6,6,10-tetramethyl-3-[[(4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]oxy]-8-tricyclo[5.3.1.04,11]undecanyl] acetate |
| SMILES (Canonical) | CC1CC(C2C(CC3(C2(C1C(C3OC4C5=C(C=CC6=C5C(CC6(C)C)(CO4)C)C)O)O)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H]([C@@H]([C@]3(CC2(C)C)C)O[C@H]4C5=C(C=CC6=C5[C@](CC6(C)C)(CO4)C)C)O)O)OC(=O)C |
| InChI | InChI=1S/C32H46O6/c1-16-10-11-19-23-21(16)27(36-15-30(23,8)13-28(19,4)5)38-26-24(34)22-17(2)12-20(37-18(3)33)25-29(6,7)14-31(26,9)32(22,25)35/h10-11,17,20,22,24-27,34-35H,12-15H2,1-9H3/t17-,20+,22-,24-,25+,26+,27+,30-,31-,32-/m1/s1 |
| InChI Key | QCDJKEPZRJXPPU-VDEPYCOMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL3985054 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8568 | 85.68% |
| Caco-2 | - | 0.7090 | 70.90% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7572 | 75.72% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8376 | 83.76% |
| OATP1B3 inhibitior | + | 0.9068 | 90.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9320 | 93.20% |
| P-glycoprotein inhibitior | + | 0.7332 | 73.32% |
| P-glycoprotein substrate | + | 0.6462 | 64.62% |
| CYP3A4 substrate | + | 0.7226 | 72.26% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.8650 | 86.50% |
| CYP2C9 inhibition | - | 0.6447 | 64.47% |
| CYP2C19 inhibition | - | 0.6876 | 68.76% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | + | 0.6468 | 64.68% |
| CYP2C8 inhibition | + | 0.6544 | 65.44% |
| CYP inhibitory promiscuity | - | 0.7710 | 77.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7265 | 72.65% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.8713 | 87.13% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6160 | 61.60% |
| Acute Oral Toxicity (c) | III | 0.5152 | 51.52% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | + | 0.7396 | 73.96% |
| Thyroid receptor binding | + | 0.6208 | 62.08% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.7551 | 75.51% |
| PPAR gamma | + | 0.7087 | 70.87% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9470 | 94.70% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.65% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.86% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.71% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.13% | 96.39% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.37% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.01% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.54% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.02% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.12% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.25% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.16% | 93.03% |
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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| There are no matching plants. |
| PubChem | 132525304 |
| LOTUS | LTS0092477 |
| wikiData | Q105218162 |