(6aS,8aS,10S,11R,12aR,14aS)-3,10-dihydroxy-4,6a,7,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydropicen-2-one
| Internal ID | 5800b197-3a65-460d-8fd7-532667578229 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | (6aS,8aS,10S,11R,12aR,14aS)-3,10-dihydroxy-4,6a,7,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydropicen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O3/c1-15-11-23-26(4,14-22(15)30)13-16(2)24-19-8-7-18-17(3)25(31)21(29)12-20(18)27(19,5)9-10-28(23,24)6/h7-8,12,15,22-23,30-31H,9-11,13-14H2,1-6H3/t15-,22+,23-,26+,27-,28+/m1/s1 |
| InChI Key | BPKSFYCMZKFDCC-DEVRQHFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O3 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6834 | 68.34% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8134 | 81.34% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9838 | 98.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9054 | 90.54% |
| P-glycoprotein inhibitior | - | 0.5294 | 52.94% |
| P-glycoprotein substrate | + | 0.5783 | 57.83% |
| CYP3A4 substrate | + | 0.6834 | 68.34% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.7911 | 79.11% |
| CYP2C9 inhibition | - | 0.8871 | 88.71% |
| CYP2C19 inhibition | - | 0.7963 | 79.63% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.8851 | 88.51% |
| CYP2C8 inhibition | + | 0.4648 | 46.48% |
| CYP inhibitory promiscuity | - | 0.9027 | 90.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5286 | 52.86% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | + | 0.6451 | 64.51% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7605 | 76.05% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5420 | 54.20% |
| skin sensitisation | - | 0.6112 | 61.12% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7317 | 73.17% |
| Acute Oral Toxicity (c) | III | 0.6150 | 61.50% |
| Estrogen receptor binding | + | 0.8929 | 89.29% |
| Androgen receptor binding | + | 0.6972 | 69.72% |
| Thyroid receptor binding | + | 0.7804 | 78.04% |
| Glucocorticoid receptor binding | + | 0.8181 | 81.81% |
| Aromatase binding | + | 0.8508 | 85.08% |
| PPAR gamma | + | 0.7740 | 77.40% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.90% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.73% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.54% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.88% | 95.52% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.26% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.34% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.65% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.41% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.05% | 93.04% |
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 | 13995930 |
| LOTUS | LTS0274486 |
| wikiData | Q104942677 |