Sekothrixide
| Internal ID | 7453431d-5138-4776-b4f5-c216369e05df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50O6/c1-9-23(29)20(6)27(32)22(8)28(33)21(7)25-11-10-16(2)12-17(3)13-18(4)14-19(5)24(30)15-26(31)34-25/h10,17-23,25,27-29,32-33H,9,11-15H2,1-8H3/b16-10- |
| InChI Key | KJKRQOTYPMAJRP-YBEGLDIGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H50O6 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| 139182-77-7 |
| (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione |
| Oxacyclotetradec-11-ene-2,4-dione, 5,7,9,11-tetramethyl-14-(2,4,6-trihydroxy-1,3,5-trimethyloctyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | - | 0.6770 | 67.70% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7299 | 72.99% |
| P-glycoprotein inhibitior | - | 0.4907 | 49.07% |
| P-glycoprotein substrate | - | 0.5118 | 51.18% |
| CYP3A4 substrate | + | 0.5654 | 56.54% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | + | 0.7549 | 75.49% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.6428 | 64.28% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.8710 | 87.10% |
| CYP2C8 inhibition | - | 0.7180 | 71.80% |
| CYP inhibitory promiscuity | - | 0.9018 | 90.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.5568 | 55.68% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5237 | 52.37% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.7738 | 77.38% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6209 | 62.09% |
| Acute Oral Toxicity (c) | III | 0.4044 | 40.44% |
| Estrogen receptor binding | + | 0.5997 | 59.97% |
| Androgen receptor binding | + | 0.6246 | 62.46% |
| Thyroid receptor binding | - | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | + | 0.6514 | 65.14% |
| Aromatase binding | + | 0.5396 | 53.96% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.8158 | 81.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.36% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.92% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.29% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.52% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.36% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.27% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.66% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.18% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.78% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.46% | 96.47% |
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 | 6439419 |
| LOTUS | LTS0113398 |
| wikiData | Q77493349 |