3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
| Internal ID | 9c258abb-8aa2-41c7-93ee-3ce916b96f04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H74O14/c1-22(12-18-43(9,54)39(2,3)4)23-14-19-44(38(52)53)25-10-11-28-40(5,6)29(15-16-41(28,7)24(25)13-17-42(23,44)8)57-37-34(51)35(31(48)27(21-46)56-37)58-36-33(50)32(49)30(47)26(20-45)55-36/h22-23,26-37,45-51,54H,10-21H2,1-9H3,(H,52,53) |
| InChI Key | FWFBFASIWFTQFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H74O14 |
| Molecular Weight | 827.00 g/mol |
| Exact Mass | 826.50785703 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a0818030-7ed4-11ee-aa52-cf928153f8da.jpg "2D Structure of 3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8258 | 82.58% |
| Caco-2 | - | 0.8786 | 87.86% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8432 | 84.32% |
| OATP2B1 inhibitior | - | 0.8743 | 87.43% |
| OATP1B1 inhibitior | + | 0.7571 | 75.71% |
| OATP1B3 inhibitior | - | 0.3515 | 35.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.8377 | 83.77% |
| P-glycoprotein inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein substrate | - | 0.5552 | 55.52% |
| CYP3A4 substrate | + | 0.7175 | 71.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.9253 | 92.53% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.9147 | 91.47% |
| CYP2C8 inhibition | + | 0.6640 | 66.40% |
| CYP inhibitory promiscuity | - | 0.9524 | 95.24% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6051 | 60.51% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.5396 | 53.96% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6736 | 67.36% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6512 | 65.12% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5351 | 53.51% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | + | 0.7810 | 78.10% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | - | 0.5737 | 57.37% |
| Glucocorticoid receptor binding | + | 0.6704 | 67.04% |
| Aromatase binding | + | 0.6671 | 66.71% |
| PPAR gamma | + | 0.7342 | 73.42% |
| Honey bee toxicity | - | 0.7050 | 70.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.54% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.81% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.64% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.43% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.84% | 92.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.19% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.07% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.71% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.10% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.93% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.02% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.74% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.22% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.07% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.81% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.74% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.73% | 82.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.57% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.21% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162880120 |
| LOTUS | LTS0106861 |
| wikiData | Q105003201 |