(21R)-29-Norhopane-3,22-dione
| Internal ID | b7b67850-7464-4228-95d8-2144772c2e14 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | (3R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3-acetyl-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(=O)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=O)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| InChI | InChI=1S/C29H46O2/c1-18(30)19-10-14-26(4)20(19)11-16-28(6)22(26)8-9-23-27(5)15-13-24(31)25(2,3)21(27)12-17-29(23,28)7/h19-23H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,26-,27-,28+,29+/m0/s1 |
| InChI Key | XKEAUZKIEWUJFX-SQPBHTPHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 60686-85-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5648 | 56.48% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7276 | 72.76% |
| OATP2B1 inhibitior | - | 0.7244 | 72.44% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9813 | 98.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8921 | 89.21% |
| P-glycoprotein inhibitior | - | 0.4773 | 47.73% |
| P-glycoprotein substrate | - | 0.8866 | 88.66% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 0.7813 | 78.13% |
| CYP2D6 substrate | - | 0.7531 | 75.31% |
| CYP3A4 inhibition | - | 0.9192 | 91.92% |
| CYP2C9 inhibition | - | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.8165 | 81.65% |
| CYP2D6 inhibition | - | 0.9688 | 96.88% |
| CYP1A2 inhibition | - | 0.9099 | 90.99% |
| CYP2C8 inhibition | - | 0.7312 | 73.12% |
| CYP inhibitory promiscuity | - | 0.9507 | 95.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.8405 | 84.05% |
| Skin irritation | + | 0.5983 | 59.83% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.6923 | 69.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5309 | 53.09% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7657 | 76.57% |
| skin sensitisation | + | 0.7410 | 74.10% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7297 | 72.97% |
| Acute Oral Toxicity (c) | III | 0.6733 | 67.33% |
| Estrogen receptor binding | + | 0.8002 | 80.02% |
| Androgen receptor binding | + | 0.7576 | 75.76% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.8133 | 81.33% |
| Aromatase binding | + | 0.7352 | 73.52% |
| PPAR gamma | + | 0.6999 | 69.99% |
| Honey bee toxicity | - | 0.8278 | 82.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 90.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.95% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.36% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.00% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.58% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.33% | 99.23% |
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compound!
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