(6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one
| Internal ID | b9294796-f943-4d55-853c-fce2b5db5821 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one |
| SMILES (Canonical) | CC1(C(CCC2(C1CC(=O)C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@](C[C@H]1C3(CCC4=C([C@]3(CC2)C)C(=O)CC5[C@@]4(CCC(C5(C)C)O)C)C)(C)CO |
| InChI | InChI=1S/C30H48O3/c1-25(2)21-16-20(32)24-19(28(21,5)10-9-23(25)33)8-11-29(6)22-17-26(3,18-31)12-13-27(22,4)14-15-30(24,29)7/h21-23,31,33H,8-18H2,1-7H3/t21?,22-,23?,26-,27-,28-,29?,30-/m1/s1 |
| InChI Key | LGSJWAHGGJDXIU-ZRTHGCHOSA-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) | 57.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.5663 | 56.63% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8562 | 85.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7010 | 70.10% |
| BSEP inhibitior | + | 0.8284 | 82.84% |
| P-glycoprotein inhibitior | - | 0.6284 | 62.84% |
| P-glycoprotein substrate | - | 0.8082 | 80.82% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.7321 | 73.21% |
| CYP2C9 inhibition | - | 0.8486 | 84.86% |
| CYP2C19 inhibition | - | 0.9020 | 90.20% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.9030 | 90.30% |
| CYP2C8 inhibition | - | 0.6635 | 66.35% |
| CYP inhibitory promiscuity | - | 0.7873 | 78.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6479 | 64.79% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.6013 | 60.13% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3676 | 36.76% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7034 | 70.34% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8133 | 81.33% |
| Estrogen receptor binding | + | 0.7552 | 75.52% |
| Androgen receptor binding | + | 0.6746 | 67.46% |
| Thyroid receptor binding | + | 0.6346 | 63.46% |
| Glucocorticoid receptor binding | + | 0.8424 | 84.24% |
| Aromatase binding | + | 0.7170 | 71.70% |
| PPAR gamma | + | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.8150 | 81.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 88.68% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.51% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.39% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.60% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.13% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.88% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.03% | 91.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.02% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.48% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.31% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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