3-hydroxy-N-[3-[8-(6-hydroxy-3,5-dimethylhept-4-enyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-(2-hydroxypent-3-enyl)-3-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide
| Internal ID | 4d361253-5412-4a98-a74d-a107685bc232 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 3-hydroxy-N-[3-[8-(6-hydroxy-3,5-dimethylhept-4-enyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-(2-hydroxypent-3-enyl)-3-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h8,11,22,26-28,30-37,43-45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46) |
| InChI Key | MPAHXQNOKKDZFI-UHFFFAOYSA-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) | 147.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-N-[3-[8-(6-hydroxy-3,5-dimethylhept-4-enyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-(2-hydroxypent-3-enyl)-3-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/6506ce50-85a8-11ee-bf7f-335d4607d003.jpg "2D Structure of 3-hydroxy-N-[3-[8-(6-hydroxy-3,5-dimethylhept-4-enyl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-(2-hydroxypent-3-enyl)-3-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8135 | 81.35% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 0.7218 | 72.18% |
| OATP1B1 inhibitior | + | 0.8238 | 82.38% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8874 | 88.74% |
| P-glycoprotein inhibitior | + | 0.7355 | 73.55% |
| P-glycoprotein substrate | + | 0.7558 | 75.58% |
| CYP3A4 substrate | + | 0.7204 | 72.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| 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 | + | 0.7229 | 72.29% |
| 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 | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7375 | 73.75% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5208 | 52.08% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6527 | 65.27% |
| Acute Oral Toxicity (c) | III | 0.6291 | 62.91% |
| Estrogen receptor binding | + | 0.8172 | 81.72% |
| Androgen receptor binding | + | 0.6183 | 61.83% |
| Thyroid receptor binding | - | 0.5625 | 56.25% |
| Glucocorticoid receptor binding | + | 0.7367 | 73.67% |
| Aromatase binding | + | 0.6588 | 65.88% |
| PPAR gamma | + | 0.6967 | 69.67% |
| Honey bee toxicity | - | 0.7272 | 72.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 98.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.84% | 98.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.79% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.92% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.75% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.35% | 96.47% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.30% | 97.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.98% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.97% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.85% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.70% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.65% | 92.88% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.34% | 98.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 89.29% | 96.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.06% | 85.31% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.43% | 89.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.24% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.06% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.05% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.03% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.83% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.29% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.27% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.74% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.53% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.33% | 94.80% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.01% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.97% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.82% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.18% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.94% | 96.61% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.78% | 95.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.22% | 90.71% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.99% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.61% | 90.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.48% | 95.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.98% | 97.56% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 80.95% | 93.33% |
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 | 73838097 |
| LOTUS | LTS0177514 |
| wikiData | Q103816145 |