CID 21606956
| Internal ID | a31dd769-b1b3-4a0e-b153-294bd6034030 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| SMILES (Canonical) | CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| InChI | InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17+,18+,21+,22-,23+,24+,25+,26+,27+,28-,30+,32-,33+,34-/m0/s1 |
| InChI Key | ASHBUMOFZXVPPC-OSEXXACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H46O16 |
| Molecular Weight | 710.70 g/mol |
| Exact Mass | 710.27858538 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -1.73 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| 79439-85-3 |
| C34H46O16 |
| C34-H46-O16 |
| SCHEMBL22749780 |
| AKOS040761432 |
| Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7012 | 70.12% |
| Caco-2 | - | 0.8723 | 87.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7392 | 73.92% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8260 | 82.60% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8288 | 82.88% |
| P-glycoprotein inhibitior | + | 0.7283 | 72.83% |
| P-glycoprotein substrate | + | 0.7759 | 77.59% |
| CYP3A4 substrate | + | 0.7156 | 71.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8918 | 89.18% |
| CYP3A4 inhibition | - | 0.8951 | 89.51% |
| CYP2C9 inhibition | - | 0.8400 | 84.00% |
| CYP2C19 inhibition | - | 0.8450 | 84.50% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.8917 | 89.17% |
| CYP2C8 inhibition | + | 0.6123 | 61.23% |
| CYP inhibitory promiscuity | - | 0.8718 | 87.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7143 | 71.43% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7154 | 71.54% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5734 | 57.34% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.7900 | 79.00% |
| Androgen receptor binding | + | 0.7270 | 72.70% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.7145 | 71.45% |
| Aromatase binding | + | 0.6642 | 66.42% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.5981 | 59.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9128 | 91.28% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.17% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.01% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.79% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.66% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.69% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.50% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.51% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.41% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.25% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.02% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.99% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.96% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.94% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.79% | 89.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.39% | 93.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.62% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.95% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.75% | 92.88% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.08% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
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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| PubChem | 21606956 |
| NPASS | NPC247792 |
| LOTUS | LTS0069369 |
| wikiData | Q104917823 |