7alpha,21alpha-Dihydroxyfriedelane-3-one
| Internal ID | 71f7437c-4429-484f-a437-77addf5bd37f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R,4aS,6R,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-6,10-dihydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| SMILES (Canonical) | CC1C(=O)CCC2C1(CC(C3C2(CCC4(C3(CCC5(C4CC(C(C5)O)(C)C)C)C)C)C)O)C |
| SMILES (Isomeric) | C[C@H]1C(=O)CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC([C@@H](C5)O)(C)C)C)C)C)C)O)C |
| InChI | InChI=1S/C30H50O3/c1-18-19(31)9-10-21-27(5)12-14-29(7)22-16-25(2,3)23(33)17-26(22,4)11-13-30(29,8)24(27)20(32)15-28(18,21)6/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24-,26-,27-,28+,29-,30+/m0/s1 |
| InChI Key | RLQVJLMVGSVKKP-PKYNAJSESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.6270 | 62.70% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8371 | 83.71% |
| OATP2B1 inhibitior | - | 0.5827 | 58.27% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9821 | 98.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7220 | 72.20% |
| P-glycoprotein inhibitior | - | 0.7746 | 77.46% |
| P-glycoprotein substrate | - | 0.7078 | 70.78% |
| CYP3A4 substrate | + | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8163 | 81.63% |
| CYP2C9 inhibition | - | 0.8440 | 84.40% |
| CYP2C19 inhibition | - | 0.9396 | 93.96% |
| CYP2D6 inhibition | - | 0.9712 | 97.12% |
| CYP1A2 inhibition | - | 0.8060 | 80.60% |
| CYP2C8 inhibition | - | 0.7666 | 76.66% |
| CYP inhibitory promiscuity | - | 0.9566 | 95.66% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6710 | 67.10% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | + | 0.6068 | 60.68% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4821 | 48.21% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.5289 | 52.89% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5384 | 53.84% |
| Acute Oral Toxicity (c) | III | 0.7428 | 74.28% |
| Estrogen receptor binding | + | 0.7697 | 76.97% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.6004 | 60.04% |
| Glucocorticoid receptor binding | + | 0.8082 | 80.82% |
| Aromatase binding | + | 0.7409 | 74.09% |
| PPAR gamma | + | 0.5296 | 52.96% |
| Honey bee toxicity | - | 0.7998 | 79.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 93.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.08% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.03% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.26% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.39% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.15% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.07% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.20% | 94.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.07% | 94.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.63% | 85.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.12% | 95.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.11% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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