17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
| Internal ID | df744c50-0888-4fdc-9a67-234de58cd3cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-26(2)22-10-9-20-19(28(22,5)16-21(31)24(26)32)13-15-29(6)18(12-14-30(20,29)7)17-8-11-23(27(3,4)34)35-25(17)33/h17-18,21-25,31-34H,8-16H2,1-7H3 |
| InChI Key | PHYIFTYUFLQONN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d2198f40-864d-11ee-aa4f-c92c7c418d8f.jpg "2D Structure of 17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | - | 0.5744 | 57.44% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7698 | 76.98% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.4692 | 46.92% |
| P-glycoprotein inhibitior | - | 0.5636 | 56.36% |
| P-glycoprotein substrate | - | 0.7360 | 73.60% |
| CYP3A4 substrate | + | 0.7017 | 70.17% |
| CYP2C9 substrate | - | 0.6008 | 60.08% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | - | 0.8484 | 84.84% |
| CYP2C9 inhibition | - | 0.8850 | 88.50% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8659 | 86.59% |
| CYP2C8 inhibition | + | 0.6495 | 64.95% |
| CYP inhibitory promiscuity | - | 0.9210 | 92.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | + | 0.5136 | 51.36% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7191 | 71.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4376 | 43.76% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6074 | 60.74% |
| skin sensitisation | - | 0.7844 | 78.44% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6617 | 66.17% |
| Acute Oral Toxicity (c) | III | 0.3907 | 39.07% |
| Estrogen receptor binding | + | 0.6814 | 68.14% |
| Androgen receptor binding | + | 0.7591 | 75.91% |
| Thyroid receptor binding | + | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | + | 0.7542 | 75.42% |
| Aromatase binding | + | 0.6988 | 69.88% |
| PPAR gamma | + | 0.5440 | 54.40% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 96.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.84% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.77% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.95% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.24% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.40% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.88% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.43% | 94.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.17% | 94.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.94% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.81% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.68% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.38% | 95.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.24% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.44% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.56% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 80.40% | 96.01% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.13% | 97.79% |
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 | 163064644 |
| LOTUS | LTS0147894 |
| wikiData | Q104194788 |