[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-10-oxodecanoate
| Internal ID | b272d067-76a8-4a1b-97d3-eeaddf62de47 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-10-oxodecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H53NO18/c1-21-17-31(51)46(61)44(60,19-21)20-32(52)45-42(58)35-26(41(57)47(45,46)66-45)14-13-25(37(35)55)29-18-30(40(23(3)62-29)63-24(4)49)64-34(54)12-10-8-6-5-7-9-11-33(53)48-36-38(56)27-15-16-28(50)22(2)39(27)65-43(36)59/h13-17,23,29-30,32,40,42,50,52,55-56,58,60-61H,5-12,18-20H2,1-4H3,(H,48,53)/t23-,29-,30-,32+,40-,42+,44-,45+,46-,47-/m1/s1 |
| InChI Key | YZMBVRPHNTXMFD-JQSVZHJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H53NO18 |
| Molecular Weight | 919.90 g/mol |
| Exact Mass | 919.32626384 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-10-oxodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/afeb6ea0-815f-11ee-92e2-05ba90924941.jpg "2D Structure of [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)amino]-10-oxodecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6624 | 66.24% |
| Caco-2 | - | 0.8550 | 85.50% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4402 | 44.02% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8059 | 80.59% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.8854 | 88.54% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.8865 | 88.65% |
| P-glycoprotein inhibitior | + | 0.7499 | 74.99% |
| P-glycoprotein substrate | + | 0.8473 | 84.73% |
| CYP3A4 substrate | + | 0.7604 | 76.04% |
| CYP2C9 substrate | + | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.8697 | 86.97% |
| CYP2C9 inhibition | - | 0.7305 | 73.05% |
| CYP2C19 inhibition | - | 0.7043 | 70.43% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.8106 | 81.06% |
| CYP2C8 inhibition | + | 0.8187 | 81.87% |
| CYP inhibitory promiscuity | - | 0.6993 | 69.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5512 | 55.12% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3895 | 38.95% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6028 | 60.28% |
| skin sensitisation | - | 0.8428 | 84.28% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5147 | 51.47% |
| Acute Oral Toxicity (c) | III | 0.5203 | 52.03% |
| Estrogen receptor binding | + | 0.7508 | 75.08% |
| Androgen receptor binding | + | 0.7759 | 77.59% |
| Thyroid receptor binding | + | 0.5665 | 56.65% |
| Glucocorticoid receptor binding | + | 0.6575 | 65.75% |
| Aromatase binding | + | 0.6674 | 66.74% |
| PPAR gamma | + | 0.7225 | 72.25% |
| Honey bee toxicity | - | 0.6787 | 67.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6524 | 65.24% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 99.90% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.16% | 95.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.85% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.24% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.85% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.94% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.53% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.74% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.63% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.16% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.12% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.93% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.86% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.28% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.87% | 89.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.62% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.50% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.07% | 98.35% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.18% | 96.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.05% | 91.38% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.67% | 85.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.78% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.66% | 94.45% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.09% | 95.52% |
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 | 163189491 |
| LOTUS | LTS0026853 |
| wikiData | Q105369319 |