[4,5-Dimethoxy-2-[[13,15,35,37-tetrahydroxy-25-(3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] 2,3-dihydroxypropanoate
| Internal ID | e1d768ec-fdc9-48d9-8a84-4cb88e4d6c95 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [4,5-dimethoxy-2-[[13,15,35,37-tetrahydroxy-25-(3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] 2,3-dihydroxypropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3 |
| InChI Key | PJILNYZHCHGJIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C93H156O31 |
| Molecular Weight | 1770.20 g/mol |
| Exact Mass | 1769.0630582 g/mol |
| Topological Polar Surface Area (TPSA) | 409.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 8.06 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of [4,5-Dimethoxy-2-[[13,15,35,37-tetrahydroxy-25-(3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] 2,3-dihydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/643c0390-850a-11ee-afa9-adaed9744f4a.jpg "2D Structure of [4,5-Dimethoxy-2-[[13,15,35,37-tetrahydroxy-25-(3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] 2,3-dihydroxypropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6318 | 63.18% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7894 | 78.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8096 | 80.96% |
| OATP1B3 inhibitior | + | 0.8794 | 87.94% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9872 | 98.72% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.7975 | 79.75% |
| CYP3A4 substrate | + | 0.7433 | 74.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.8122 | 81.22% |
| CYP2C9 inhibition | - | 0.9295 | 92.95% |
| CYP2C19 inhibition | - | 0.8825 | 88.25% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.8772 | 87.72% |
| CYP2C8 inhibition | + | 0.7581 | 75.81% |
| CYP inhibitory promiscuity | - | 0.9867 | 98.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7184 | 71.84% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7115 | 71.15% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7916 | 79.16% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5605 | 56.05% |
| skin sensitisation | - | 0.9171 | 91.71% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7884 | 78.84% |
| Acute Oral Toxicity (c) | III | 0.5981 | 59.81% |
| Estrogen receptor binding | + | 0.7483 | 74.83% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | + | 0.7986 | 79.86% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.8263 | 82.63% |
| Honey bee toxicity | - | 0.6643 | 66.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8734 | 87.34% |
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 | 98.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.56% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.19% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.77% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.65% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.43% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.31% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.28% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.63% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.45% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.07% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.04% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.89% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.84% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.15% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.91% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.24% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.93% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
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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| There are no matching plants. |
| PubChem | 162814712 |
| LOTUS | LTS0214141 |
| wikiData | Q104194910 |