(2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-(2-oxopentyl)oxan-2-yl]acetyl]amino]butanamide
| Internal ID | 4894f0d6-f05e-4030-97c6-d411f33481f7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-(2-oxopentyl)oxan-2-yl]acetyl]amino]butanamide |
| SMILES (Canonical) | CCCC(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)C=C(C)C(C)O)C)O)C |
| SMILES (Isomeric) | CCCC(=O)C[C@H]1CC[C@@H]([C@@H](O1)CC(=O)NC[C@@H]([C@H](C)C(=O)NCCC[C@@H]2[C@H](CC[C@@]3(O2)CCC[C@H](O3)CC[C@H](C)/C=C(\C)/[C@H](C)O)C)O)C |
| InChI | InChI=1S/C40H70N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h22,26-28,30-31,33-37,43,45H,8-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b29-22+/t26-,27-,28-,30-,31-,33-,34+,35-,36+,37-,40-/m0/s1 |
| InChI Key | YNLOUHRJSXTTGL-LQLWQSIBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H70N2O8 |
| Molecular Weight | 707.00 g/mol |
| Exact Mass | 706.51321720 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-(2-oxopentyl)oxan-2-yl]acetyl]amino]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/6734a150-8678-11ee-a61f-51678aa3e047.jpg "2D Structure of (2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-(2-oxopentyl)oxan-2-yl]acetyl]amino]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6988 | 69.88% |
| Caco-2 | - | 0.8525 | 85.25% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7211 | 72.11% |
| OATP2B1 inhibitior | - | 0.5788 | 57.88% |
| OATP1B1 inhibitior | + | 0.8338 | 83.38% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.9054 | 90.54% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9151 | 91.51% |
| P-glycoprotein inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein substrate | + | 0.7664 | 76.64% |
| CYP3A4 substrate | + | 0.7169 | 71.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.6370 | 63.70% |
| CYP2C9 inhibition | - | 0.8694 | 86.94% |
| CYP2C19 inhibition | - | 0.8283 | 82.83% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.8760 | 87.60% |
| CYP2C8 inhibition | + | 0.7341 | 73.41% |
| CYP inhibitory promiscuity | - | 0.9278 | 92.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5729 | 57.29% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6883 | 68.83% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5800 | 58.00% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7607 | 76.07% |
| Acute Oral Toxicity (c) | III | 0.6375 | 63.75% |
| Estrogen receptor binding | + | 0.8245 | 82.45% |
| Androgen receptor binding | + | 0.5991 | 59.91% |
| Thyroid receptor binding | - | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.6722 | 67.22% |
| PPAR gamma | + | 0.6494 | 64.94% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8642 | 86.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.86% | 83.82% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 94.69% | 97.31% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.52% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.35% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.76% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.31% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.03% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.86% | 97.29% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.26% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.11% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.96% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.37% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.87% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.73% | 97.14% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.60% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.27% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.41% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.30% | 95.71% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.14% | 96.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.09% | 92.88% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.05% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.87% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.83% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.80% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.63% | 93.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.62% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.15% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.80% | 89.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.81% | 99.17% |
| CHEMBL3785 | Q8TDS4 | Hydroxycarboxylic acid receptor 2 | 83.33% | 94.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.31% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.21% | 97.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.20% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.62% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.55% | 90.08% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.52% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.12% | 95.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.20% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.86% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.75% | 85.31% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.65% | 97.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.30% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.14% | 98.03% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162872117 |
| LOTUS | LTS0031594 |
| wikiData | Q105350988 |