20-[[2,4-Dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
| Internal ID | 4020eb14-6c86-4f06-823f-6de7bde0f82e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 20-[[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H96O21/c1-29-17-16-18-40(59)43(69-13)25-45(76-55(65)33(5)23-31(3)21-30(2)22-32(4)41(20-19-29)77-56-51(63)50(62)52(71-15)37(9)74-56)53(64)58(67)35(7)48(60)34(6)42(79-58)24-39(28-68-12)75-47-27-57(11,66)54(38(10)73-47)78-46-26-44(70-14)49(61)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3 |
| InChI Key | WILMROCKORZEMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H96O21 |
| Molecular Weight | 1129.40 g/mol |
| Exact Mass | 1128.64441007 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| 194874-06-1 |
![2D Structure of 20-[[2,4-Dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/df0484f0-8046-11ee-baef-759696341f50.jpg "2D Structure of 20-[[2,4-Dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6402 | 64.02% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8261 | 82.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8129 | 81.29% |
| OATP1B3 inhibitior | + | 0.8610 | 86.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9782 | 97.82% |
| P-glycoprotein inhibitior | + | 0.7454 | 74.54% |
| P-glycoprotein substrate | + | 0.8330 | 83.30% |
| CYP3A4 substrate | + | 0.7520 | 75.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.9612 | 96.12% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.8792 | 87.92% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9244 | 92.44% |
| CYP2C8 inhibition | + | 0.7780 | 77.80% |
| CYP inhibitory promiscuity | - | 0.9785 | 97.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6844 | 68.44% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.6403 | 64.03% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8065 | 80.65% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8572 | 85.72% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | III | 0.4877 | 48.77% |
| Estrogen receptor binding | + | 0.8337 | 83.37% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | + | 0.6913 | 69.13% |
| Glucocorticoid receptor binding | + | 0.8332 | 83.32% |
| Aromatase binding | + | 0.6387 | 63.87% |
| PPAR gamma | + | 0.8438 | 84.38% |
| Honey bee toxicity | - | 0.6063 | 60.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8794 | 87.94% |
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 | 99.09% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.74% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.92% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.61% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.75% | 97.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.78% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 92.96% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.54% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.01% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.28% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.17% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.67% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.80% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.72% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.35% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.27% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.04% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.39% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.19% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.26% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.47% | 83.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.31% | 92.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.74% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.61% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.50% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.29% | 90.00% |
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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| PubChem | 72789415 |
| LOTUS | LTS0215253 |
| wikiData | Q104200251 |