Asbestinin 13
| Internal ID | 189051ef-e332-41b5-b82e-1194c1057ba1 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate |
| SMILES (Canonical) | CCCCCCCC(=O)OC1CC(C(=C)CC2C3C4C(CC(C3OC(=O)C)C)C(COC1(C4O2)C)C)O |
| SMILES (Isomeric) | CCCCCCCC(=O)O[C@@H]1C[C@H](C(=C)C[C@H]2[C@H]3[C@@H]4[C@@H](C[C@H]([C@H]3OC(=O)C)C)[C@H](CO[C@@]1([C@H]4O2)C)C)O |
| InChI | InChI=1S/C30H48O7/c1-7-8-9-10-11-12-25(33)37-24-15-22(32)17(2)14-23-27-26-21(13-18(3)28(27)35-20(5)31)19(4)16-34-30(24,6)29(26)36-23/h18-19,21-24,26-29,32H,2,7-16H2,1,3-6H3/t18-,19+,21+,22-,23+,24-,26+,27+,28-,29+,30+/m1/s1 |
| InChI Key | ZVORBLAOXAGZMU-MMWYIHFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O7 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| Asbestinin 13 |
| CHEMBL2002923 |
| NSC-681148 |
| NCI60_028971 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.7035 | 70.35% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7439 | 74.39% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8301 | 83.01% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6864 | 68.64% |
| BSEP inhibitior | + | 0.6429 | 64.29% |
| P-glycoprotein inhibitior | + | 0.6841 | 68.41% |
| P-glycoprotein substrate | + | 0.6564 | 65.64% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | + | 0.5771 | 57.71% |
| CYP2C9 inhibition | - | 0.6011 | 60.11% |
| CYP2C19 inhibition | - | 0.8399 | 83.99% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.8070 | 80.70% |
| CYP2C8 inhibition | + | 0.5914 | 59.14% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5646 | 56.46% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | + | 0.5612 | 56.12% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3885 | 38.85% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5457 | 54.57% |
| skin sensitisation | - | 0.8815 | 88.15% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4617 | 46.17% |
| Acute Oral Toxicity (c) | III | 0.4754 | 47.54% |
| Estrogen receptor binding | + | 0.7603 | 76.03% |
| Androgen receptor binding | + | 0.6410 | 64.10% |
| Thyroid receptor binding | - | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.7344 | 73.44% |
| Aromatase binding | + | 0.7388 | 73.88% |
| PPAR gamma | + | 0.6179 | 61.79% |
| Honey bee toxicity | - | 0.7282 | 72.82% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7787 | 77.87% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.87% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.06% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.40% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.01% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.38% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.61% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.36% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.36% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.79% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.48% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.01% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.40% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.70% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.59% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.64% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.44% | 92.08% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.09% | 97.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.02% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.00% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
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 | 387398 |
| LOTUS | LTS0066021 |
| wikiData | Q104403701 |