(2R)-5-hydroxy-1,2-dimethyl-4-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-pentadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-enoyl]-2H-pyrrol-3-one
| Internal ID | 3e1a092f-e079-4b8a-90ae-b12ade11dfff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (2R)-5-hydroxy-1,2-dimethyl-4-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-pentadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-enoyl]-2H-pyrrol-3-one |
| SMILES (Canonical) | CCCCCCCCCC(CC1(C(C(C(C(O1)CC(C(C(C(C(CC(CC(CC(C(C)C(C(C)C(CC(C(C)C(C(C)C(C(C)C(C(CC(C)CC(C)C=C(C)C(=O)C2=C(N(C(C2=O)C)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCC[C@H](C[C@]1([C@H]([C@H]([C@@H]([C@H](O1)C[C@H]([C@@H]([C@H]([C@@H]([C@H](C[C@H](C[C@H](C[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](C[C@H]([C@H](C)[C@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C[C@H](C)C[C@H](C)/C=C(\C)/C(=O)C2=C(N([C@@H](C2=O)C)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-72,74-77,79-86H,12-20,22-28H2,1-11H3/b31-21+/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+,47+,50+,51+,52+,53-,55+,56-,57+,58-,59-,60-,62-/m0/s1 |
| InChI Key | MSCOTMBPSWLLRL-CCJCPTAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H115NO24 |
| Molecular Weight | 1258.60 g/mol |
| Exact Mass | 1257.78090353 g/mol |
| Topological Polar Surface Area (TPSA) | 471.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | -1.17 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 42 |
| There are no found synonyms. |
![2D Structure of (2R)-5-hydroxy-1,2-dimethyl-4-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-pentadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-enoyl]-2H-pyrrol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/26cc72c0-8618-11ee-9ddd-df05c0eeba41.jpg "2D Structure of (2R)-5-hydroxy-1,2-dimethyl-4-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-pentadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-enoyl]-2H-pyrrol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6629 | 66.29% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6108 | 61.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | + | 0.7383 | 73.83% |
| P-glycoprotein substrate | + | 0.7537 | 75.37% |
| CYP3A4 substrate | + | 0.7219 | 72.19% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7334 | 73.34% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.7861 | 78.61% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.7604 | 76.04% |
| CYP2C8 inhibition | + | 0.6407 | 64.07% |
| CYP inhibitory promiscuity | - | 0.9424 | 94.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5109 | 51.09% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9074 | 90.74% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7505 | 75.05% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5117 | 51.17% |
| Acute Oral Toxicity (c) | III | 0.5719 | 57.19% |
| Estrogen receptor binding | + | 0.8352 | 83.52% |
| Androgen receptor binding | + | 0.6834 | 68.34% |
| Thyroid receptor binding | + | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.6589 | 65.89% |
| PPAR gamma | + | 0.8188 | 81.88% |
| Honey bee toxicity | - | 0.7670 | 76.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5624 | 56.24% |
| Fish aquatic toxicity | + | 0.8471 | 84.71% |
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 | 99.36% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.36% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.07% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.60% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.54% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.35% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.17% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.03% | 96.47% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.63% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.92% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.39% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.12% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.22% | 97.29% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.95% | 95.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.70% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.36% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.29% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.34% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.49% | 95.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.45% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.73% | 90.17% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.71% | 94.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.70% | 94.73% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.53% | 92.32% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.42% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6449100 |
| LOTUS | LTS0262694 |
| wikiData | Q105171090 |