(23R)-3beta,23-Dihydroxy-5alpha-cycloart-24-en-26-oic acid
| Internal ID | b832a296-b02a-4afb-8f8a-e1be31721304 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (E,4R,6R)-4-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CC(C=C(C)C(=O)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](C[C@H](/C=C(\C)/C(=O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| InChI | InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 |
| InChI Key | MZUPEDPADUBWHX-QSYMJUOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (23R)-3beta,23-Dihydroxy-5alpha-cycloart-24-en-26-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.6792 | 67.92% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7756 | 77.56% |
| OATP2B1 inhibitior | - | 0.5663 | 56.63% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.8366 | 83.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5844 | 58.44% |
| P-glycoprotein inhibitior | - | 0.6098 | 60.98% |
| P-glycoprotein substrate | - | 0.6898 | 68.98% |
| CYP3A4 substrate | + | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8969 | 89.69% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.6161 | 61.61% |
| CYP inhibitory promiscuity | - | 0.8195 | 81.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6922 | 69.22% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | + | 0.6354 | 63.54% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4349 | 43.49% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6072 | 60.72% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7578 | 75.78% |
| Acute Oral Toxicity (c) | III | 0.4861 | 48.61% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.7660 | 76.60% |
| Thyroid receptor binding | + | 0.6637 | 66.37% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | + | 0.7865 | 78.65% |
| PPAR gamma | + | 0.6234 | 62.34% |
| Honey bee toxicity | - | 0.7295 | 72.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6852 | 68.52% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.21% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.71% | 96.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.21% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.60% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.65% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.54% | 95.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.18% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.53% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.28% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.99% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.66% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.60% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 100966505 |
| NPASS | NPC144909 |
| LOTUS | LTS0057337 |
| wikiData | Q105176070 |