CID 145720742
| Internal ID | 73d7cdd3-eac9-427e-9e35-5c9378829da9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4E,18E,20E)-6,22-diethyl-7,9,11,13,14-pentahydroxy-6'-(2-hydroxybutyl)-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one |
| SMILES (Canonical) | CCC1CCC2CC(CC3(O2)CCC(C(O3)CC(CC)O)C)OC(=O)C=CC(C(C(C(CC(CC(C(CCCC=CC=C1)(C)O)O)O)O)C)O)CC |
| SMILES (Isomeric) | CCC\1CCC2CC(CC3(O2)CCC(C(O3)CC(CC)O)C)OC(=O)/C=C/C(C(C(C(CC(CC(C(CCC/C=C/C=C1)(C)O)O)O)O)C)O)CC |
| InChI | InChI=1S/C42H72O10/c1-7-30-15-13-11-10-12-14-21-41(6,49)38(46)25-33(44)23-36(45)29(5)40(48)31(8-2)17-19-39(47)50-35-26-34(18-16-30)51-42(27-35)22-20-28(4)37(52-42)24-32(43)9-3/h10-11,13,15,17,19,28-38,40,43-46,48-49H,7-9,12,14,16,18,20-27H2,1-6H3/b11-10+,15-13+,19-17+ |
| InChI Key | XHYHIMBTXXJELM-FPWWATQWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H72O10 |
| Molecular Weight | 737.00 g/mol |
| Exact Mass | 736.51254849 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7200 | 72.00% |
| Caco-2 | - | 0.8622 | 86.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6594 | 65.94% |
| OATP2B1 inhibitior | - | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.8064 | 80.64% |
| OATP1B3 inhibitior | - | 0.3710 | 37.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9590 | 95.90% |
| P-glycoprotein inhibitior | + | 0.7344 | 73.44% |
| P-glycoprotein substrate | + | 0.7389 | 73.89% |
| CYP3A4 substrate | + | 0.7100 | 71.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.7384 | 73.84% |
| CYP2C9 inhibition | - | 0.9406 | 94.06% |
| CYP2C19 inhibition | - | 0.8729 | 87.29% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.9299 | 92.99% |
| CYP2C8 inhibition | + | 0.7025 | 70.25% |
| CYP inhibitory promiscuity | - | 0.9796 | 97.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6767 | 67.67% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7808 | 78.08% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5451 | 54.51% |
| skin sensitisation | - | 0.8480 | 84.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8822 | 88.22% |
| Acute Oral Toxicity (c) | III | 0.4141 | 41.41% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | + | 0.6789 | 67.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6757 | 67.57% |
| Aromatase binding | - | 0.4921 | 49.21% |
| PPAR gamma | + | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.6534 | 65.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 | 99.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.16% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 94.25% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.99% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.75% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.17% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.70% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.70% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.00% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.04% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.78% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.60% | 92.62% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.81% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.73% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.42% | 92.88% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.21% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.38% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.09% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.19% | 93.03% |
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 | 145720742 |
| LOTUS | LTS0253319 |
| wikiData | Q105328373 |