2,6,10,14,24,28,32-Hentetracontaneheptone, 8,16,18,26,34,36-hexahydroxy-
| Internal ID | 5debfacc-f1b0-4abb-b851-c89d9e697f59 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 8,16,18,26,34,36-hexahydroxyhentetracontane-2,6,10,14,24,28,32-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H70O13/c1-3-4-6-13-30(43)21-38(51)25-34(47)17-10-18-35(48)26-39(52)22-31(44)14-7-5-8-15-32(45)23-40(53)27-36(49)19-11-20-37(50)28-41(54)24-33(46)16-9-12-29(2)42/h30,32,38-41,43,45,51-54H,3-28H2,1-2H3 |
| InChI Key | NGNQZCDZXSOVQU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H70O13 |
| Molecular Weight | 771.00 g/mol |
| Exact Mass | 770.48164228 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 38 |
| 2,6,10,14,24,28,32-Hentetracontaneheptone, 8,16,18,26,34,36-hexahydroxy- |
| 8,16,18,26,34,36-hexahydroxyhentetracontane-2,6,10,14,24,28,32-heptone |
| DTXSID60994077 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8862 | 88.62% |
| Caco-2 | - | 0.8477 | 84.77% |
| Blood Brain Barrier | - | 0.5670 | 56.70% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7676 | 76.76% |
| OATP2B1 inhibitior | - | 0.5650 | 56.50% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9344 | 93.44% |
| P-glycoprotein inhibitior | + | 0.6944 | 69.44% |
| P-glycoprotein substrate | - | 0.5524 | 55.24% |
| CYP3A4 substrate | - | 0.5131 | 51.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7417 | 74.17% |
| CYP3A4 inhibition | - | 0.6996 | 69.96% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.9055 | 90.55% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.6667 | 66.67% |
| CYP2C8 inhibition | - | 0.9220 | 92.20% |
| CYP inhibitory promiscuity | - | 0.9286 | 92.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7649 | 76.49% |
| Eye corrosion | - | 0.8260 | 82.60% |
| Eye irritation | - | 0.8567 | 85.67% |
| Skin irritation | - | 0.8477 | 84.77% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4552 | 45.52% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7234 | 72.34% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8305 | 83.05% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6450 | 64.50% |
| Acute Oral Toxicity (c) | III | 0.7073 | 70.73% |
| Estrogen receptor binding | + | 0.7499 | 74.99% |
| Androgen receptor binding | - | 0.5849 | 58.49% |
| Thyroid receptor binding | - | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.6020 | 60.20% |
| Aromatase binding | + | 0.5645 | 56.45% |
| PPAR gamma | + | 0.6354 | 63.54% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6489 | 64.89% |
| Fish aquatic toxicity | + | 0.9020 | 90.20% |
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 | 97.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.02% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.64% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.31% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.61% | 95.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.56% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.53% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.53% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.17% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.53% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.23% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.17% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.09% | 97.25% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 86.38% | 95.93% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.79% | 93.31% |
| CHEMBL240 | Q12809 | HERG | 85.45% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.32% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.93% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.81% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.35% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.29% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.28% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.52% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155978 |
| LOTUS | LTS0074205 |
| wikiData | Q82984911 |