CID 13936703
| Internal ID | 3db18906-d0de-4890-a90d-3b853c57b4c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1R,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethylspiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-9,16-dione |
| SMILES (Canonical) | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C6(C4(C(C(=O)O3)O)O)CO6)O)(OC5)O)C)O |
| SMILES (Isomeric) | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]6([C@@]4([C@H](C(=O)O3)O)O)CO6)O)(OC5)O)C)O |
| InChI | InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1 |
| InChI Key | MOCOVNGOINOTNW-NURDAXFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O10 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -2.62 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| 138809-10-6 |
| (1R,4R,5R,6R,7R,8S,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethylspiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-9,16-dione |
| (1R,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethylspiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-9,16-dione |
| HY-N4328 |
| AKOS040760618 |
| MS-27455 |
| CS-0032772 |
| E88653 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7987 | 79.87% |
| Caco-2 | - | 0.8116 | 81.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8392 | 83.92% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6216 | 62.16% |
| P-glycoprotein inhibitior | - | 0.7163 | 71.63% |
| P-glycoprotein substrate | + | 0.7535 | 75.35% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.9036 | 90.36% |
| CYP2C9 inhibition | - | 0.8786 | 87.86% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8821 | 88.21% |
| CYP2C8 inhibition | - | 0.7472 | 74.72% |
| CYP inhibitory promiscuity | - | 0.9567 | 95.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.6657 | 66.57% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | - | 0.6718 | 67.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6259 | 62.59% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5257 | 52.57% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7266 | 72.66% |
| Acute Oral Toxicity (c) | I | 0.5690 | 56.90% |
| Estrogen receptor binding | + | 0.8556 | 85.56% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | + | 0.7109 | 71.09% |
| Aromatase binding | + | 0.7114 | 71.14% |
| PPAR gamma | + | 0.5887 | 58.87% |
| Honey bee toxicity | - | 0.7701 | 77.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 | 93.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.33% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.23% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.60% | 96.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.49% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.94% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.82% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.60% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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 | 13936703 |
| NPASS | NPC89876 |
| LOTUS | LTS0125102 |
| wikiData | Q105168774 |