[(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1,4-diacetyloxy-2,3,4-trimethylpentyl]-3',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-16-yl] acetate
| Internal ID | 1d2855c6-c479-4bb0-a13c-9337c88e789d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1,4-diacetyloxy-2,3,4-trimethylpentyl]-3',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-16-yl] acetate |
| SMILES (Canonical) | CC(C(C)C(C)(C)OC(=O)C)C(C1(C2(O1)C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H](C)C(C)(C)OC(=O)C)[C@H]([C@]1([C@]2(O1)[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)C5)C)C)OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C35H54O8/c1-19(20(2)31(6,7)42-23(5)38)30(41-22(4)37)34(10)35(43-34)29(40-21(3)36)18-28-26-12-11-24-17-25(39)13-15-32(24,8)27(26)14-16-33(28,35)9/h19-20,24,26-30H,11-18H2,1-10H3/t19-,20-,24-,26+,27-,28-,29-,30+,32-,33-,34-,35-/m0/s1 |
| InChI Key | LQQNFEWYWXJEBF-PJEBFGBISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1,4-diacetyloxy-2,3,4-trimethylpentyl]-3',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/25ff2460-8735-11ee-bfba-b199e1ff4765.jpg "2D Structure of [(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1,4-diacetyloxy-2,3,4-trimethylpentyl]-3',10,13-trimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-16-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.7691 | 76.91% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6545 | 65.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8297 | 82.97% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9468 | 94.68% |
| P-glycoprotein inhibitior | + | 0.8149 | 81.49% |
| P-glycoprotein substrate | - | 0.5296 | 52.96% |
| CYP3A4 substrate | + | 0.7454 | 74.54% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.8649 | 86.49% |
| CYP2C9 inhibition | - | 0.6977 | 69.77% |
| CYP2C19 inhibition | - | 0.6660 | 66.60% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | + | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6586 | 65.86% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | - | 0.6461 | 64.61% |
| Skin corrosion | - | 0.8964 | 89.64% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6435 | 64.35% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7706 | 77.06% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6620 | 66.20% |
| Acute Oral Toxicity (c) | III | 0.5350 | 53.50% |
| Estrogen receptor binding | + | 0.7606 | 76.06% |
| Androgen receptor binding | + | 0.7697 | 76.97% |
| Thyroid receptor binding | - | 0.4901 | 49.01% |
| Glucocorticoid receptor binding | + | 0.7629 | 76.29% |
| Aromatase binding | + | 0.7644 | 76.44% |
| PPAR gamma | + | 0.7392 | 73.92% |
| Honey bee toxicity | - | 0.6367 | 63.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 99.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.35% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.76% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.64% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.94% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.30% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.26% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.17% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.01% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.99% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.55% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.51% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.35% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.97% | 98.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.51% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.25% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.44% | 89.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.61% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.80% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.08% | 95.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.19% | 82.50% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.05% | 92.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.64% | 98.75% |
| CHEMBL204 | P00734 | Thrombin | 80.51% | 96.01% |
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 | 21638019 |
| LOTUS | LTS0151995 |
| wikiData | Q105155683 |