2-[2-[4,5-Dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 296f71c2-0460-437b-ade1-f37242c8947a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[2-[4,5-dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C |
| SMILES (Isomeric) | CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C |
| InChI | InChI=1S/C52H86O22/c1-46(2)13-14-51-22-68-52(29(51)15-46)12-8-28-47(3)10-9-31(48(4,21-55)27(47)7-11-49(28,5)50(52,6)16-30(51)58)71-45-41(33(60)24(57)20-67-45)74-44-38(65)40(73-43-37(64)35(62)34(61)25(17-53)69-43)39(26(18-54)70-44)72-42-36(63)32(59)23(56)19-66-42/h23-45,53-65H,7-22H2,1-6H3 |
| InChI Key | KWPXWAXXLYHTQG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H86O22 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -2.10 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4,5-Dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e6cb4160-866e-11ee-b312-03a9c6130b1f.jpg "2D Structure of 2-[2-[4,5-Dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5489 | 54.89% |
| Caco-2 | - | 0.8813 | 88.13% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6239 | 62.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8323 | 83.23% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7646 | 76.46% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.5446 | 54.46% |
| CYP3A4 substrate | + | 0.7399 | 73.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | - | 0.9474 | 94.74% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.8572 | 85.72% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.9122 | 91.22% |
| CYP2C8 inhibition | + | 0.6834 | 68.34% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6416 | 64.16% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7052 | 70.52% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7873 | 78.73% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6854 | 68.54% |
| Acute Oral Toxicity (c) | I | 0.7071 | 70.71% |
| Estrogen receptor binding | + | 0.7961 | 79.61% |
| Androgen receptor binding | + | 0.7550 | 75.50% |
| Thyroid receptor binding | - | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | + | 0.6463 | 64.63% |
| Aromatase binding | + | 0.6260 | 62.60% |
| PPAR gamma | + | 0.7725 | 77.25% |
| Honey bee toxicity | - | 0.6287 | 62.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8283 | 82.83% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.55% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.62% | 95.93% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 92.42% | 87.16% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.84% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.60% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.94% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.63% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.39% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.23% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.88% | 95.58% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.70% | 92.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.39% | 92.94% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.16% | 97.86% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.39% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.31% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.89% | 97.36% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.59% | 97.53% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.58% | 98.99% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.17% | 85.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.68% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.93% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.26% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.05% | 92.88% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.02% | 95.52% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.81% | 92.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.61% | 98.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.16% | 97.14% |
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 | 74030407 |
| LOTUS | LTS0062621 |
| wikiData | Q105147060 |