Sch 60063
| Internal ID | 6ec66926-6ed9-4665-8dbc-dc9372253f19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids |
| IUPAC Name | (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H94O11/c1-38(2)19-13-26-47(6,56)28-15-30-49(8,58)32-17-34-51(10,60)35-18-33-50(9,59)31-16-29-48(7,57)27-14-24-40(4)22-11-20-39(3)21-12-23-41(5)25-36-61-46-45(55)44(54)43(53)42(37-52)62-46/h19,21-22,25,42-46,52-60H,11-18,20,23-24,26-37H2,1-10H3/b39-21+,40-22+,41-25+/t42-,43-,44+,45-,46-,47?,48?,49?,50?,51?/m1/s1 |
| InChI Key | KBDCOGFOUWVOPM-ZTFZENBHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C51H94O11 |
| Molecular Weight | 883.30 g/mol |
| Exact Mass | 882.67961381 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 8.56 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 33 |
| (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol |
| (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol |
| RefChem:181772 |
| 203061-34-1 |
| CHEBI:200663 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5388 | 53.88% |
| Caco-2 | - | 0.8554 | 85.54% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8388 | 83.88% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.8760 | 87.60% |
| OATP1B3 inhibitior | + | 0.8377 | 83.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6623 | 66.23% |
| P-glycoprotein inhibitior | + | 0.7300 | 73.00% |
| P-glycoprotein substrate | - | 0.8257 | 82.57% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9115 | 91.15% |
| CYP2C9 inhibition | - | 0.8152 | 81.52% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8644 | 86.44% |
| CYP2C8 inhibition | - | 0.6103 | 61.03% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.7203 | 72.03% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4575 | 45.75% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7159 | 71.59% |
| skin sensitisation | - | 0.8246 | 82.46% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5974 | 59.74% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.5552 | 55.52% |
| Thyroid receptor binding | - | 0.4880 | 48.80% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | + | 0.7227 | 72.27% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8375 | 83.75% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.66% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.33% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.51% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.08% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.82% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.29% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.68% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.42% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.31% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.20% | 95.50% |
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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| There are no matching plants. |
| PubChem | 9897568 |
| LOTUS | LTS0272001 |
| wikiData | Q77279613 |