2a-Oxa-2oxo-5a-hydroxy-3,4-dinor-24-ethylcholesta-24(28)-ene
| Internal ID | 3c705e08-6463-4653-bd37-ea985b709854 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3aR,3bS,5aR,6R,8aS,8bS,10aR)-10a-hydroxy-3a,5a-dimethyl-6-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e][1]benzofuran-2-one |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2CCC4(C3(CC(=O)O4)C)O)C)C(C)C |
| SMILES (Isomeric) | C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]4([C@@]3(CC(=O)O4)C)O)C)/C(C)C |
| InChI | InChI=1S/C27H44O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-20-12-15-27(29)26(6,16-24(28)30-27)23(20)13-14-25(21,22)5/h7,17-18,20-23,29H,8-16H2,1-6H3/b19-7+/t18-,20+,21-,22+,23+,25-,26-,27-/m1/s1 |
| InChI Key | LJBNXGCIASRMAO-RHZHZYLJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.5490 | 54.90% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7259 | 72.59% |
| OATP2B1 inhibitior | - | 0.7284 | 72.84% |
| OATP1B1 inhibitior | + | 0.7859 | 78.59% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | - | 0.4471 | 44.71% |
| P-glycoprotein substrate | - | 0.7091 | 70.91% |
| CYP3A4 substrate | + | 0.7165 | 71.65% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.5808 | 58.08% |
| CYP2C9 inhibition | - | 0.7989 | 79.89% |
| CYP2C19 inhibition | - | 0.6784 | 67.84% |
| CYP2D6 inhibition | - | 0.9600 | 96.00% |
| CYP1A2 inhibition | - | 0.8336 | 83.36% |
| CYP2C8 inhibition | - | 0.7027 | 70.27% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5563 | 55.63% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9675 | 96.75% |
| Skin irritation | + | 0.6134 | 61.34% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6536 | 65.36% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5363 | 53.63% |
| skin sensitisation | - | 0.6830 | 68.30% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7125 | 71.25% |
| Acute Oral Toxicity (c) | I | 0.5115 | 51.15% |
| Estrogen receptor binding | + | 0.8997 | 89.97% |
| Androgen receptor binding | + | 0.7642 | 76.42% |
| Thyroid receptor binding | + | 0.7373 | 73.73% |
| Glucocorticoid receptor binding | + | 0.8786 | 87.86% |
| Aromatase binding | + | 0.7241 | 72.41% |
| PPAR gamma | + | 0.5658 | 56.58% |
| Honey bee toxicity | - | 0.6951 | 69.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 97.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.27% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.17% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.16% | 93.99% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.04% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.15% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.29% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.20% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.08% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.50% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.74% | 92.62% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.35% | 95.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.61% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.48% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11080234 |
| LOTUS | LTS0070758 |
| wikiData | Q77310000 |