[(2S,3R,4R,6S)-3-acetyloxy-2-methyl-6-[(1R,2R,7S,9S,10R,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] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
| Internal ID | ef6032f9-2931-4ecd-b8cc-54517819fc27 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | [(2S,3R,4R,6S)-3-acetyloxy-2-methyl-6-[(1R,2R,7S,9S,10R,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] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate |
| SMILES (Canonical) | CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H](C[C@H](O1)C2=C(C3=C(C=C2)C(=O)[C@@]45[C@@]([C@H]3O)(O4)[C@H](C[C@@]6([C@@]5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C |
| InChI | InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28+,30-,38+,41-,43-,44+,45+,46-/m0/s1 |
| InChI Key | PLEGMCYXNQPJNV-JGJDHQSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H42ClNO18 |
| Molecular Weight | 932.30 g/mol |
| Exact Mass | 931.2090412 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,6S)-3-acetyloxy-2-methyl-6-[(1R,2R,7S,9S,10R,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] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/b83d1a80-855f-11ee-ad3d-7bbe8f6f9d99.jpg "2D Structure of [(2S,3R,4R,6S)-3-acetyloxy-2-methyl-6-[(1R,2R,7S,9S,10R,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] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8019 | 80.19% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3697 | 36.97% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8082 | 80.82% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | + | 0.7471 | 74.71% |
| P-glycoprotein substrate | + | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.7652 | 76.52% |
| CYP2C9 substrate | + | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.8789 | 87.89% |
| CYP2C9 inhibition | - | 0.6992 | 69.92% |
| CYP2C19 inhibition | - | 0.6664 | 66.64% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.8354 | 83.54% |
| CYP inhibitory promiscuity | - | 0.6179 | 61.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Danger | 0.5156 | 51.56% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | + | 0.5422 | 54.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6968 | 69.68% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5420 | 54.20% |
| skin sensitisation | - | 0.8311 | 83.11% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5475 | 54.75% |
| Acute Oral Toxicity (c) | III | 0.5366 | 53.66% |
| Estrogen receptor binding | + | 0.7496 | 74.96% |
| Androgen receptor binding | + | 0.7896 | 78.96% |
| Thyroid receptor binding | + | 0.6419 | 64.19% |
| Glucocorticoid receptor binding | + | 0.6851 | 68.51% |
| Aromatase binding | + | 0.6391 | 63.91% |
| PPAR gamma | + | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.6540 | 65.40% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 99.92% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.48% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.74% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.26% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.08% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.62% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.11% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.90% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.88% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.93% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.77% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.46% | 91.19% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.50% | 91.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.42% | 96.00% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 86.68% | 98.57% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.42% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.34% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.58% | 94.42% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.62% | 89.62% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.27% | 97.53% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.64% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.50% | 85.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.46% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.13% | 85.14% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.71% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.23% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.00% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162982247 |
| LOTUS | LTS0049894 |
| wikiData | Q105210845 |