Siphonellinol D
| Internal ID | 571ca868-0cff-4e40-9420-24dee601e056 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5aS,6S,7R,9aS)-6-[2-[(5R,6S)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)cyclohexen-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)CCC=C(C)C)CCC2C3(CCC(C(OC3CCC2(C)O)(C)C)O)C |
| SMILES (Isomeric) | CC1=C([C@]([C@@H](CC1)O)(C)CCC=C(C)C)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/C30H52O4/c1-20(2)10-9-17-28(6)22(21(3)11-14-25(28)32)12-13-23-29(7)18-15-24(31)27(4,5)34-26(29)16-19-30(23,8)33/h10,23-26,31-33H,9,11-19H2,1-8H3/t23-,24-,25+,26-,28-,29-,30+/m0/s1 |
| InChI Key | QNKHJWWGRVWAAY-ZBSBVWBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL564467 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.5897 | 58.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6053 | 60.53% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8430 | 84.30% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7445 | 74.45% |
| P-glycoprotein inhibitior | - | 0.6058 | 60.58% |
| P-glycoprotein substrate | - | 0.5113 | 51.13% |
| CYP3A4 substrate | + | 0.7012 | 70.12% |
| CYP2C9 substrate | - | 0.7722 | 77.22% |
| CYP2D6 substrate | - | 0.7344 | 73.44% |
| CYP3A4 inhibition | - | 0.6172 | 61.72% |
| CYP2C9 inhibition | - | 0.8353 | 83.53% |
| CYP2C19 inhibition | - | 0.7408 | 74.08% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.8330 | 83.30% |
| CYP2C8 inhibition | + | 0.5344 | 53.44% |
| CYP inhibitory promiscuity | - | 0.8071 | 80.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6998 | 69.98% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8945 | 89.45% |
| Skin irritation | - | 0.5338 | 53.38% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4085 | 40.85% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5725 | 57.25% |
| skin sensitisation | - | 0.6460 | 64.60% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7990 | 79.90% |
| Acute Oral Toxicity (c) | III | 0.5980 | 59.80% |
| Estrogen receptor binding | + | 0.7517 | 75.17% |
| Androgen receptor binding | + | 0.6471 | 64.71% |
| Thyroid receptor binding | + | 0.6748 | 67.48% |
| Glucocorticoid receptor binding | + | 0.6718 | 67.18% |
| Aromatase binding | + | 0.7545 | 75.45% |
| PPAR gamma | + | 0.6318 | 63.18% |
| Honey bee toxicity | - | 0.8368 | 83.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9775 | 97.75% |
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 | 94.28% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.46% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.23% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 90.57% | 89.76% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.94% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.87% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.53% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.41% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.34% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.69% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.76% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.23% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.33% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.23% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.21% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.95% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 44234956 |
| LOTUS | LTS0265455 |
| wikiData | Q105224520 |