(3S,4S,6E,9R,10E)-3,9-dihydroxy-N-[(2R,3S)-2-hydroxy-4-[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]propylamino]-3-methyl-4-oxobutyl]-4-methyldodeca-6,10-dienamide
| Internal ID | 36b4b6a6-e092-4bbf-b6d9-030cc37cce75 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (3S,4S,6E,9R,10E)-3,9-dihydroxy-N-[(2R,3S)-2-hydroxy-4-[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]propylamino]-3-methyl-4-oxobutyl]-4-methyldodeca-6,10-dienamide |
| SMILES (Canonical) | CC=CC(CC=CCC(C)C(CC(=O)NCC(C(C)C(=O)NCCCC1C(CCC2(O1)CCCC(O2)CCC(C)C=C(C)C(C)O)C)O)O)O |
| SMILES (Isomeric) | C/C=C/[C@@H](C/C=C/C[C@H](C)[C@H](CC(=O)NC[C@@H]([C@H](C)C(=O)NCCC[C@@H]1[C@H](CC[C@@]2(O1)CCC[C@H](O2)CC[C@H](C)/C=C(\C)/[C@H](C)O)C)O)O)O |
| InChI | InChI=1S/C40H70N2O8/c1-8-13-33(44)15-10-9-14-28(3)35(45)25-38(47)42-26-36(46)31(6)39(48)41-23-12-17-37-29(4)20-22-40(50-37)21-11-16-34(49-40)19-18-27(2)24-30(5)32(7)43/h8-10,13,24,27-29,31-37,43-46H,11-12,14-23,25-26H2,1-7H3,(H,41,48)(H,42,47)/b10-9+,13-8+,30-24+/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37+,40-/m0/s1 |
| InChI Key | VBQUNUFYTUOFSU-JBBCPXDWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H70N2O8 |
| Molecular Weight | 707.00 g/mol |
| Exact Mass | 706.51321720 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of (3S,4S,6E,9R,10E)-3,9-dihydroxy-N-[(2R,3S)-2-hydroxy-4-[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]propylamino]-3-methyl-4-oxobutyl]-4-methyldodeca-6,10-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/b67a2040-82fb-11ee-b3f3-cdc18be946cb.jpg "2D Structure of (3S,4S,6E,9R,10E)-3,9-dihydroxy-N-[(2R,3S)-2-hydroxy-4-[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]propylamino]-3-methyl-4-oxobutyl]-4-methyldodeca-6,10-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8135 | 81.35% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9195 | 91.95% |
| P-glycoprotein inhibitior | + | 0.7273 | 72.73% |
| P-glycoprotein substrate | + | 0.7225 | 72.25% |
| CYP3A4 substrate | + | 0.7275 | 72.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.8572 | 85.72% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.8891 | 88.91% |
| CYP2C8 inhibition | + | 0.6881 | 68.81% |
| CYP inhibitory promiscuity | - | 0.9542 | 95.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5732 | 57.32% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6949 | 69.49% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | III | 0.6291 | 62.91% |
| Estrogen receptor binding | + | 0.8018 | 80.18% |
| Androgen receptor binding | + | 0.6489 | 64.89% |
| Thyroid receptor binding | - | 0.5285 | 52.85% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | + | 0.6364 | 63.64% |
| PPAR gamma | + | 0.7197 | 71.97% |
| Honey bee toxicity | - | 0.7172 | 71.72% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8099 | 80.99% |
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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.28% | 98.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.55% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.67% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.65% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.20% | 85.31% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.64% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.51% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.20% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.96% | 92.88% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.34% | 96.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.15% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.12% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.39% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.23% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.50% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.40% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.24% | 99.23% |
| CHEMBL3785 | Q8TDS4 | Hydroxycarboxylic acid receptor 2 | 85.63% | 94.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.54% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.45% | 96.21% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.44% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.44% | 97.14% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.30% | 89.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.07% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.04% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 84.37% | 93.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.94% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.94% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.79% | 89.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.48% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.05% | 96.28% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 82.97% | 97.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.90% | 91.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.51% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.19% | 96.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.92% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.59% | 96.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.59% | 97.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.08% | 93.56% |
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 | 101676766 |
| LOTUS | LTS0150686 |
| wikiData | Q105283444 |