(1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
| Internal ID | 5f0dfd9e-4422-46fa-94af-e5b76b4af55d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27+,36-28+,51-25+,52-26+/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+/m0/s1 |
| InChI Key | PMOHGLKKBUNONX-GIVVBTCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C90H152O28 |
| Molecular Weight | 1682.10 g/mol |
| Exact Mass | 1681.04701419 g/mol |
| Topological Polar Surface Area (TPSA) | 362.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 9.16 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione](https://plantaedb.com/storage/docs/compounds/2023/11/759d25f0-8600-11ee-8cec-6936d1c02db5.jpg "2D Structure of (1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5942 | 59.42% |
| Caco-2 | - | 0.8581 | 85.81% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7848 | 78.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9829 | 98.29% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.7480 | 74.80% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.8214 | 82.14% |
| CYP2C9 inhibition | - | 0.9375 | 93.75% |
| CYP2C19 inhibition | - | 0.8728 | 87.28% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8979 | 89.79% |
| CYP2C8 inhibition | + | 0.6514 | 65.14% |
| CYP inhibitory promiscuity | - | 0.9725 | 97.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7053 | 70.53% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.5183 | 51.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7835 | 78.35% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.9185 | 91.85% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8293 | 82.93% |
| Acute Oral Toxicity (c) | III | 0.5225 | 52.25% |
| Estrogen receptor binding | + | 0.7645 | 76.45% |
| Androgen receptor binding | + | 0.7172 | 71.72% |
| Thyroid receptor binding | + | 0.6668 | 66.68% |
| Glucocorticoid receptor binding | + | 0.8138 | 81.38% |
| Aromatase binding | + | 0.5863 | 58.63% |
| PPAR gamma | + | 0.8304 | 83.04% |
| Honey bee toxicity | - | 0.6836 | 68.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 | 97.79% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.96% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.65% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.70% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.81% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.43% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.11% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.63% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.58% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.55% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.11% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.41% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 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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| There are no matching plants. |
| PubChem | 11217210 |
| LOTUS | LTS0036864 |
| wikiData | Q104202989 |