(3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol
| Internal ID | 74fc0990-f35d-43fb-b082-8a9370e3430b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids |
| IUPAC Name | (3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3/b49-27+/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1 |
| InChI Key | CUPLZMVFUZLYGI-YVYWSTKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C60H116O11 |
| Molecular Weight | 1013.60 g/mol |
| Exact Mass | 1012.85176451 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 11.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 43 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9400 | 94.00% |
| Caco-2 | - | 0.8473 | 84.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8996 | 89.96% |
| P-glycoprotein inhibitior | + | 0.7189 | 71.89% |
| P-glycoprotein substrate | - | 0.7285 | 72.85% |
| CYP3A4 substrate | + | 0.5807 | 58.07% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | - | 0.7856 | 78.56% |
| CYP2C9 inhibition | - | 0.7946 | 79.46% |
| CYP2C19 inhibition | - | 0.7661 | 76.61% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.7580 | 75.80% |
| CYP2C8 inhibition | - | 0.7941 | 79.41% |
| CYP inhibitory promiscuity | - | 0.9032 | 90.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7429 | 74.29% |
| Eye corrosion | - | 0.9416 | 94.16% |
| Eye irritation | - | 0.8950 | 89.50% |
| Skin irritation | + | 0.4943 | 49.43% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6675 | 66.75% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.6366 | 63.66% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8053 | 80.53% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5525 | 55.25% |
| Acute Oral Toxicity (c) | III | 0.6579 | 65.79% |
| Estrogen receptor binding | + | 0.7365 | 73.65% |
| Androgen receptor binding | - | 0.5090 | 50.90% |
| Thyroid receptor binding | + | 0.5652 | 56.52% |
| Glucocorticoid receptor binding | + | 0.6192 | 61.92% |
| Aromatase binding | + | 0.6029 | 60.29% |
| PPAR gamma | + | 0.6769 | 67.69% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.10% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.97% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.88% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.49% | 96.90% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.48% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.87% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.65% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.28% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.34% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.09% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.73% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.36% | 90.93% |
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 | 163042813 |
| LOTUS | LTS0027081 |
| wikiData | Q104970408 |