5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
| Internal ID | e568137d-13f2-4baf-8378-d7ad1de37c25 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids |
| IUPAC Name | 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H78O35.C18H24O2/c1-12-20(55)40-68-13(5-48)32(12)75-41-26(61)25(60)37(18(10-53)69-41)81-46-39(67-4-2-3-47)31(66)38(19(11-54)74-46)80-45-30(65)24(59)36(17(9-52)73-45)79-44-29(64)23(58)35(16(8-51)72-44)78-43-28(63)22(57)34(15(7-50)71-43)77-42-27(62)21(56)33(76-40)14(6-49)70-42;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12-66H,2-11H2,1H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3 |
| InChI Key | XMURHKLFGRLVRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H102O37 |
| Molecular Weight | 1463.50 g/mol |
| Exact Mass | 1462.6099942 g/mol |
| Topological Polar Surface Area (TPSA) | 584.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -9.94 |
| H-Bond Acceptor | 37 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol](https://plantaedb.com/storage/docs/compounds/2023/07/a0b75fc0-2569-11ee-a364-53d754780837.jpg "2D Structure of 5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8321 | 83.21% |
| Caco-2 | - | 0.8751 | 87.51% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7417 | 74.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6534 | 65.34% |
| BSEP inhibitior | + | 0.6029 | 60.29% |
| P-glycoprotein inhibitior | + | 0.6570 | 65.70% |
| P-glycoprotein substrate | + | 0.6630 | 66.30% |
| CYP3A4 substrate | + | 0.7783 | 77.83% |
| CYP2C9 substrate | - | 0.7798 | 77.98% |
| CYP2D6 substrate | - | 0.7700 | 77.00% |
| CYP3A4 inhibition | - | 0.8845 | 88.45% |
| CYP2C9 inhibition | - | 0.9084 | 90.84% |
| CYP2C19 inhibition | - | 0.8096 | 80.96% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.7381 | 73.81% |
| CYP2C8 inhibition | + | 0.9319 | 93.19% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6120 | 61.20% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | - | 0.7321 | 73.21% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8192 | 81.92% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6251 | 62.51% |
| skin sensitisation | - | 0.9197 | 91.97% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9201 | 92.01% |
| Acute Oral Toxicity (c) | I | 0.3958 | 39.58% |
| Estrogen receptor binding | + | 0.8252 | 82.52% |
| Androgen receptor binding | + | 0.7615 | 76.15% |
| Thyroid receptor binding | - | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | - | 0.5574 | 55.74% |
| Aromatase binding | + | 0.5762 | 57.62% |
| PPAR gamma | + | 0.6342 | 63.42% |
| Honey bee toxicity | - | 0.7467 | 74.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9393 | 93.93% |
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 | 99.71% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 99.29% | 98.35% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 99.07% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.35% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.90% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.74% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.86% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.75% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.58% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.20% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 91.82% | 97.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.92% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.77% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.10% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.05% | 97.25% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 83.79% | 94.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.30% | 99.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.14% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.14% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.92% | 96.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.76% | 97.64% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.32% | 90.24% |
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