1-O-[(1R,17Z,30S,31R,32S)-14-[7-(4,5-dimethoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl] 3-O-methyl 2-butylpropanedioate
| Internal ID | e7d97fce-8c13-4b38-82c9-f23c9f66c328 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 1-O-[(1R,17Z,30S,31R,32S)-14-[7-(4,5-dimethoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl] 3-O-methyl 2-butylpropanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14-/t30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44?,45+,46?,47?,49?,50?,51?,52?,53?,54?,55?,56-,59+/m1/s1 |
| InChI Key | AXFOSMASHUQEMX-RNPATSBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H104O23 |
| Molecular Weight | 1181.40 g/mol |
| Exact Mass | 1180.69683956 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 1-O-[(1R,17Z,30S,31R,32S)-14-[7-(4,5-dimethoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl] 3-O-methyl 2-butylpropanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/aba15dd0-85d2-11ee-81c8-599de2a78276.jpg "2D Structure of 1-O-[(1R,17Z,30S,31R,32S)-14-[7-(4,5-dimethoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl] 3-O-methyl 2-butylpropanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5264 | 52.64% |
| Caco-2 | - | 0.8664 | 86.64% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6793 | 67.93% |
| OATP2B1 inhibitior | - | 0.8706 | 87.06% |
| OATP1B1 inhibitior | + | 0.8088 | 80.88% |
| OATP1B3 inhibitior | - | 0.2169 | 21.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.8528 | 85.28% |
| CYP3A4 substrate | + | 0.7508 | 75.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | + | 0.5986 | 59.86% |
| CYP2C9 inhibition | - | 0.8801 | 88.01% |
| CYP2C19 inhibition | - | 0.8230 | 82.30% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.9144 | 91.44% |
| CYP2C8 inhibition | + | 0.7954 | 79.54% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6994 | 69.94% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.6476 | 64.76% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7494 | 74.94% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5576 | 55.76% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7437 | 74.37% |
| Acute Oral Toxicity (c) | III | 0.4163 | 41.63% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | + | 0.6905 | 69.05% |
| Thyroid receptor binding | + | 0.6561 | 65.61% |
| Glucocorticoid receptor binding | + | 0.8032 | 80.32% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | + | 0.8244 | 82.44% |
| Honey bee toxicity | - | 0.6655 | 66.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9552 | 95.52% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.73% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.00% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.65% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.05% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.02% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.76% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.48% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.02% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.71% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.60% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.79% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.31% | 96.90% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.84% | 98.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.31% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.24% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.04% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.77% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.49% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.84% | 96.38% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.78% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.60% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.58% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.01% | 94.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.99% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.64% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.25% | 97.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.11% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.07% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.64% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.87% | 96.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.41% | 92.78% |
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 | 139584822 |
| LOTUS | LTS0097581 |
| wikiData | Q77376431 |