17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
| Internal ID | 7bc4408b-19b8-4011-af31-1bba6fabd9f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol |
| SMILES (Canonical) | CC12CCC(C1(CC=C3C2=CCC4C3(C(CC(C4(C)CO)O)O)C)C)C5CCC(C5O)C(C)(C)O |
| SMILES (Isomeric) | CC12CCC(C1(CC=C3C2=CCC4C3(C(CC(C4(C)CO)O)O)C)C)C5CCC(C5O)C(C)(C)O |
| InChI | InChI=1S/C30H48O5/c1-26(2,35)21-8-7-17(25(21)34)18-11-13-29(5)19-9-10-22-27(3,16-31)23(32)15-24(33)30(22,6)20(19)12-14-28(18,29)4/h9,12,17-18,21-25,31-35H,7-8,10-11,13-16H2,1-6H3 |
| InChI Key | BUJWEABYUGXDHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/381e90c0-85a0-11ee-8f8b-63555e27062b.jpg "2D Structure of 17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.5306 | 53.06% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6772 | 67.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9071 | 90.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6743 | 67.43% |
| BSEP inhibitior | + | 0.5642 | 56.42% |
| P-glycoprotein inhibitior | - | 0.6165 | 61.65% |
| P-glycoprotein substrate | + | 0.5200 | 52.00% |
| CYP3A4 substrate | + | 0.7015 | 70.15% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7950 | 79.50% |
| CYP3A4 inhibition | - | 0.8811 | 88.11% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.9067 | 90.67% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.9104 | 91.04% |
| CYP2C8 inhibition | + | 0.7457 | 74.57% |
| CYP inhibitory promiscuity | - | 0.7210 | 72.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6936 | 69.36% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9456 | 94.56% |
| Skin irritation | - | 0.5673 | 56.73% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.8737 | 87.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7857 | 78.57% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8280 | 82.80% |
| Acute Oral Toxicity (c) | III | 0.4825 | 48.25% |
| Estrogen receptor binding | + | 0.7623 | 76.23% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.6592 | 65.92% |
| Glucocorticoid receptor binding | + | 0.7340 | 73.40% |
| Aromatase binding | + | 0.6318 | 63.18% |
| PPAR gamma | - | 0.5187 | 51.87% |
| Honey bee toxicity | - | 0.7670 | 76.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5056 | 50.56% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 98.17% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.91% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.66% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.70% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.10% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.30% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.52% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.64% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162941115 |
| LOTUS | LTS0011272 |
| wikiData | Q103817022 |