11-Deoxyalisol B
| Internal ID | c6c2a366-e4d5-4c02-8817-ced0c21d2c18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,8S,9S,10R,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CC(C1C(O1)(C)C)O)C2=C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C |
| SMILES (Isomeric) | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3CC[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C |
| InChI | InChI=1S/C30H48O3/c1-18(17-21(31)25-27(4,5)33-25)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1 |
| InChI Key | FRARORPBMYOKKW-DNRQRXMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 155073-73-7 |
| CHEMBL4577420 |
| (5R,8S,9S,10R,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| orb1684914 |
| SCHEMBL29475781 |
| BDBM50528847 |
| AKOS040760178 |
| FS-7724 |
| DA-49069 |
| HY-117601 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.4918 | 49.18% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6150 | 61.50% |
| OATP2B1 inhibitior | - | 0.7213 | 72.13% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9779 | 97.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7923 | 79.23% |
| P-glycoprotein inhibitior | - | 0.5078 | 50.78% |
| P-glycoprotein substrate | - | 0.7258 | 72.58% |
| CYP3A4 substrate | + | 0.6371 | 63.71% |
| CYP2C9 substrate | - | 0.8226 | 82.26% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.8014 | 80.14% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.7730 | 77.30% |
| CYP2C8 inhibition | - | 0.5993 | 59.93% |
| CYP inhibitory promiscuity | - | 0.8621 | 86.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9375 | 93.75% |
| Skin irritation | + | 0.5455 | 54.55% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5992 | 59.92% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.6396 | 63.96% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5128 | 51.28% |
| Acute Oral Toxicity (c) | III | 0.4531 | 45.31% |
| Estrogen receptor binding | + | 0.7832 | 78.32% |
| Androgen receptor binding | + | 0.7295 | 72.95% |
| Thyroid receptor binding | + | 0.6751 | 67.51% |
| Glucocorticoid receptor binding | + | 0.8237 | 82.37% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.6130 | 61.30% |
| Honey bee toxicity | - | 0.8328 | 83.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7252 | 72.52% |
| Fish aquatic toxicity | + | 0.9707 | 97.07% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR |
110 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.44% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.53% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.23% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.16% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.87% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.27% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.21% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.23% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.81% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
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