Serratenediol dimethyl ether
| Internal ID | 466b59e4-bc4c-474b-b378-e4174734833c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,6R,8S,11R,12S,15S,16R,19S,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene |
| SMILES (Canonical) | CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC)C)C)OC)(C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C2)(CC[C@@H](C3(C)C)OC)C |
| InChI | InChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26-,27-,30-,31+,32-/m0/s1 |
| InChI Key | IQZGFOPYNPSWQZ-HOZQILAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O2 |
| Molecular Weight | 470.80 g/mol |
| Exact Mass | 470.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 8.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5183 | 51.83% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6085 | 60.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9728 | 97.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4698 | 46.98% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7876 | 78.76% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7129 | 71.29% |
| CYP3A4 inhibition | - | 0.7681 | 76.81% |
| CYP2C9 inhibition | - | 0.7767 | 77.67% |
| CYP2C19 inhibition | + | 0.5292 | 52.92% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.8105 | 81.05% |
| CYP2C8 inhibition | - | 0.5884 | 58.84% |
| CYP inhibitory promiscuity | - | 0.7878 | 78.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8563 | 85.63% |
| Carcinogenicity (trinary) | Non-required | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | - | 0.6006 | 60.06% |
| Skin corrosion | - | 0.9796 | 97.96% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7736 | 77.36% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | + | 0.5300 | 53.00% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6652 | 66.52% |
| Acute Oral Toxicity (c) | III | 0.8028 | 80.28% |
| Estrogen receptor binding | + | 0.7534 | 75.34% |
| Androgen receptor binding | + | 0.6279 | 62.79% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.6920 | 69.20% |
| Aromatase binding | - | 0.4849 | 48.49% |
| PPAR gamma | + | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.6467 | 64.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.49% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.91% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.26% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.74% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.79% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.59% | 92.94% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.98% | 85.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.93% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.60% | 97.79% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.83% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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