17(21)-Hopen-12beta-ol
| Internal ID | d1a6d6ae-540a-4bd6-85f8-7645e259eafe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (5aR,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-19(2)20-10-15-27(5)21(20)11-16-30(8)25(27)22(31)18-24-28(6)14-9-13-26(3,4)23(28)12-17-29(24,30)7/h19,22-25,31H,9-18H2,1-8H3/t22-,23+,24-,25-,27+,28+,29-,30-/m1/s1 |
| InChI Key | OZBKZCYBEQKRAI-WKOWXSQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 8.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (5aR,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta(a)chrysen-13-ol |
| (5aR,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-13-ol |
| RefChem:908229 |
| CHEMBL1094289 |
| CHEBI:205430 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5814 | 58.14% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5162 | 51.62% |
| OATP2B1 inhibitior | - | 0.7230 | 72.30% |
| OATP1B1 inhibitior | + | 0.8327 | 83.27% |
| OATP1B3 inhibitior | + | 0.9687 | 96.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8475 | 84.75% |
| P-glycoprotein inhibitior | - | 0.6803 | 68.03% |
| P-glycoprotein substrate | - | 0.8225 | 82.25% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.9114 | 91.14% |
| CYP2C9 inhibition | - | 0.8527 | 85.27% |
| CYP2C19 inhibition | - | 0.7504 | 75.04% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8278 | 82.78% |
| CYP2C8 inhibition | - | 0.5763 | 57.63% |
| CYP inhibitory promiscuity | - | 0.7124 | 71.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5399 | 53.99% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8429 | 84.29% |
| Skin irritation | + | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4789 | 47.89% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | + | 0.5940 | 59.40% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7209 | 72.09% |
| Acute Oral Toxicity (c) | III | 0.8453 | 84.53% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.7085 | 70.85% |
| Thyroid receptor binding | + | 0.7051 | 70.51% |
| Glucocorticoid receptor binding | + | 0.8388 | 83.88% |
| Aromatase binding | + | 0.7469 | 74.69% |
| PPAR gamma | + | 0.5714 | 57.14% |
| Honey bee toxicity | - | 0.7835 | 78.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 96.09% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.24% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.57% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.79% | 92.98% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.42% | 92.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.03% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.82% | 96.38% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.63% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.29% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.74% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.26% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.97% | 98.10% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.52% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46211336 |
| LOTUS | LTS0182506 |
| wikiData | Q77424431 |