Siphonellinol C-23-hydroperoxide
| Internal ID | fe598a34-580b-4c5b-952a-bc70e706e032 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5aS,6S,7R,9aS)-6-[2-[(5R,6S)-6-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-hydroxy-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol |
| SMILES (Canonical) | CC1=C(C(C(CC1)O)(C)CC=CC(C)(C)OO)CCC2C3(CCC(C(OC3CCC2(C)O)(C)C)O)C |
| SMILES (Isomeric) | CC1=C([C@]([C@@H](CC1)O)(C)C/C=C/C(C)(C)OO)CC[C@H]2[C@@]3(CC[C@@H](C(O[C@H]3CC[C@@]2(C)O)(C)C)O)C |
| InChI | InChI=1S/C30H52O6/c1-20-10-13-24(32)28(6,17-9-16-26(2,3)36-34)21(20)11-12-22-29(7)18-14-23(31)27(4,5)35-25(29)15-19-30(22,8)33/h9,16,22-25,31-34H,10-15,17-19H2,1-8H3/b16-9+/t22-,23-,24+,25-,28-,29-,30+/m0/s1 |
| InChI Key | KKUBOUCKYPCBMT-CDMQMTAESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O6 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| Siphonellinol C-23-hydroperoxide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.6912 | 69.12% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5947 | 59.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8449 | 84.49% |
| P-glycoprotein inhibitior | - | 0.4460 | 44.60% |
| P-glycoprotein substrate | + | 0.5343 | 53.43% |
| CYP3A4 substrate | + | 0.7174 | 71.74% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.5519 | 55.19% |
| CYP2C9 inhibition | - | 0.7341 | 73.41% |
| CYP2C19 inhibition | - | 0.6652 | 66.52% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.7410 | 74.10% |
| CYP2C8 inhibition | + | 0.6707 | 67.07% |
| CYP inhibitory promiscuity | - | 0.7036 | 70.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.6794 | 67.94% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | - | 0.6040 | 60.40% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7054 | 70.54% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | - | 0.7172 | 71.72% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7870 | 78.70% |
| Acute Oral Toxicity (c) | III | 0.5303 | 53.03% |
| Estrogen receptor binding | + | 0.7738 | 77.38% |
| Androgen receptor binding | + | 0.6319 | 63.19% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.7366 | 73.66% |
| Aromatase binding | + | 0.7530 | 75.30% |
| PPAR gamma | + | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.69% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.54% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.90% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.36% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.93% | 97.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.10% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.42% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.68% | 96.61% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.76% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.23% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.13% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.43% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.26% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.14% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.10% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44234958 |
| LOTUS | LTS0033095 |
| wikiData | Q105142386 |