7alpha,29-Dihydroxyfriedelane-3-one
| Internal ID | 4612c363-08d4-4c76-a13d-3f2578e8485c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R,4aS,6R,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bS)-6-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-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(CC5)(C)CO)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]4C[C@](CC5)(C)CO)C)C)C)C)O)C |
| InChI | InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(4)13-15-29(6)23-17-25(2,18-31)10-11-26(23,3)12-14-30(29,7)24(27)21(33)16-28(19,22)5/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1 |
| InChI Key | PZSJICZDOBQORJ-FEKRVAFOSA-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 | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5762 | 57.62% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 0.5821 | 58.21% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7822 | 78.22% |
| P-glycoprotein inhibitior | - | 0.7549 | 75.49% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6723 | 67.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7698 | 76.98% |
| CYP3A4 inhibition | - | 0.6088 | 60.88% |
| CYP2C9 inhibition | - | 0.6904 | 69.04% |
| CYP2C19 inhibition | - | 0.9280 | 92.80% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.6600 | 66.00% |
| CYP2C8 inhibition | - | 0.7558 | 75.58% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | - | 0.6398 | 63.98% |
| Skin corrosion | - | 0.9736 | 97.36% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4061 | 40.61% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6311 | 63.11% |
| skin sensitisation | - | 0.8064 | 80.64% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5843 | 58.43% |
| Acute Oral Toxicity (c) | III | 0.7642 | 76.42% |
| Estrogen receptor binding | + | 0.7498 | 74.98% |
| Androgen receptor binding | + | 0.6945 | 69.45% |
| Thyroid receptor binding | + | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | + | 0.7825 | 78.25% |
| Aromatase binding | + | 0.7431 | 74.31% |
| PPAR gamma | - | 0.4909 | 49.09% |
| Honey bee toxicity | - | 0.8214 | 82.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9232 | 92.32% |
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 | 95.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.60% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.84% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.59% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.32% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.39% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.05% | 95.38% |
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