3alpha-Hydroxy-28-noroleana-11,13(18),17(22)-triene-21-one
| Internal ID | 1907e36d-298d-463a-b678-af99e561f633 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12-decahydropicen-3-one |
| SMILES (Canonical) | CC1(CC2=C3C=CC4C5(CCC(C(C5CCC4(C3(CCC2=CC1=O)C)C)(C)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(C(=O)C=C5CC[C@]43C)(C)C)C)(C)C)O |
| InChI | InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3/t21-,22+,23+,27-,28+,29+/m0/s1 |
| InChI Key | YBMMGZNGDURMBM-VXLSRJMWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O2 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5630 | 56.30% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7920 | 79.20% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9799 | 97.99% |
| P-glycoprotein inhibitior | - | 0.5790 | 57.90% |
| P-glycoprotein substrate | - | 0.7528 | 75.28% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.6209 | 62.09% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.8874 | 88.74% |
| CYP2C8 inhibition | - | 0.6580 | 65.80% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5377 | 53.77% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | + | 0.6366 | 63.66% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7122 | 71.22% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | + | 0.5901 | 59.01% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6804 | 68.04% |
| Acute Oral Toxicity (c) | III | 0.8694 | 86.94% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.7440 | 74.40% |
| Thyroid receptor binding | + | 0.7826 | 78.26% |
| Glucocorticoid receptor binding | + | 0.8540 | 85.40% |
| Aromatase binding | + | 0.7572 | 75.72% |
| PPAR gamma | + | 0.6785 | 67.85% |
| Honey bee toxicity | - | 0.7634 | 76.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 94.23% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.62% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.09% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.76% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.71% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.23% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.71% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.52% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 102588575 |
| NPASS | NPC172742 |
| LOTUS | LTS0127698 |
| wikiData | Q105345921 |