[(3S,6R)-2,3-dimethyl-6-[(1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
| Internal ID | a752a3b9-f34b-4b36-b299-c3410a32dce3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3S,6R)-2,3-dimethyl-6-[(1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O6/c1-17(8-9-18(2)27(4,5)36-19(3)31)22-10-11-23-21-15-26(34)30(35)16-20(32)14-25(33)29(30,7)24(21)12-13-28(22,23)6/h17-18,20-26,32-35H,8-16H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,26-,28-,29+,30+/m1/s1 |
| InChI Key | GBFIJKLUNHORPH-MTTSUKFNSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H52O6 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,6R)-2,3-dimethyl-6-[(1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/86c86430-8691-11ee-a781-4d5a65ae7eb0.jpg "2D Structure of [(3S,6R)-2,3-dimethyl-6-[(1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9448 | 94.48% |
| Caco-2 | - | 0.7608 | 76.08% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7677 | 76.77% |
| OATP2B1 inhibitior | - | 0.5643 | 56.43% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.8335 | 83.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7729 | 77.29% |
| P-glycoprotein inhibitior | - | 0.4839 | 48.39% |
| P-glycoprotein substrate | + | 0.5461 | 54.61% |
| CYP3A4 substrate | + | 0.7518 | 75.18% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8319 | 83.19% |
| CYP2C9 inhibition | - | 0.7947 | 79.47% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.9676 | 96.76% |
| CYP1A2 inhibition | - | 0.8168 | 81.68% |
| CYP2C8 inhibition | - | 0.6684 | 66.84% |
| CYP inhibitory promiscuity | - | 0.9584 | 95.84% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7291 | 72.91% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | + | 0.5926 | 59.26% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6676 | 66.76% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7255 | 72.55% |
| skin sensitisation | - | 0.8306 | 83.06% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6945 | 69.45% |
| Acute Oral Toxicity (c) | I | 0.4091 | 40.91% |
| Estrogen receptor binding | + | 0.6628 | 66.28% |
| Androgen receptor binding | + | 0.7814 | 78.14% |
| Thyroid receptor binding | + | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | + | 0.6191 | 61.91% |
| Aromatase binding | + | 0.6708 | 67.08% |
| PPAR gamma | + | 0.5263 | 52.63% |
| Honey bee toxicity | - | 0.5494 | 54.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.26% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.87% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.79% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.59% | 85.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.31% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.68% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.46% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.84% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.00% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.74% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.84% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.83% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.79% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.18% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.73% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.50% | 93.56% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.31% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.24% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.40% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.16% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.33% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.14% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.06% | 96.77% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.91% | 97.29% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.42% | 97.64% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.19% | 98.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.81% | 92.86% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.80% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.42% | 86.33% |
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 | 14632858 |
| LOTUS | LTS0247188 |
| wikiData | Q105005826 |