2-[[2-[2-[2-[[2-[2-[[2-[6-(4,6-Dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl-methylamino]-4-methylpentanoyl]diazinane-3-carbonyl]amino]-3-hydroxybutanoic acid
| Internal ID | 7f348417-d7c0-4116-be95-2de11505bfce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[[2-[2-[2-[[2-[2-[[2-[6-(4,6-dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl-methylamino]-4-methylpentanoyl]diazinane-3-carbonyl]amino]-3-hydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H82N8O15/c1-14-27(6)39(60)29(8)24-30(9)40-28(7)19-20-49(70,72-40)48(12,69)47(68)53-37(38(59)26(4)5)45(65)56-34(18-16-22-51-56)44(64)57(71)31(10)42(62)54(13)35(23-25(2)3)43(63)55-33(17-15-21-50-55)41(61)52-36(32(11)58)46(66)67/h14,24-26,28-29,31-38,40,50-51,58-59,69-71H,15-23H2,1-13H3,(H,52,61)(H,53,68)(H,66,67) |
| InChI Key | JZHHEDXKUYAXEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H82N8O15 |
| Molecular Weight | 1023.20 g/mol |
| Exact Mass | 1022.58996394 g/mol |
| Topological Polar Surface Area (TPSA) | 328.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[2-[2-[[2-[2-[[2-[6-(4,6-Dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl-methylamino]-4-methylpentanoyl]diazinane-3-carbonyl]amino]-3-hydroxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ec026fc0-7f65-11ee-9dac-9d1609fb4479.jpg "2D Structure of 2-[[2-[2-[2-[[2-[2-[[2-[6-(4,6-Dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl-methylamino]-4-methylpentanoyl]diazinane-3-carbonyl]amino]-3-hydroxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6776 | 67.76% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5221 | 52.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8253 | 82.53% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8164 | 81.64% |
| CYP3A4 substrate | + | 0.7404 | 74.04% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.7338 | 73.38% |
| CYP2C19 inhibition | - | 0.7096 | 70.96% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | - | 0.7965 | 79.65% |
| CYP2C8 inhibition | + | 0.7375 | 73.75% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4358 | 43.58% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7527 | 75.27% |
| Skin corrosion | - | 0.9146 | 91.46% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3938 | 39.38% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5398 | 53.98% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8716 | 87.16% |
| Acute Oral Toxicity (c) | III | 0.5982 | 59.82% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.7587 | 75.87% |
| Thyroid receptor binding | + | 0.6510 | 65.10% |
| Glucocorticoid receptor binding | + | 0.7286 | 72.86% |
| Aromatase binding | + | 0.6558 | 65.58% |
| PPAR gamma | + | 0.8157 | 81.57% |
| Honey bee toxicity | - | 0.6873 | 68.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6786 | 67.86% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.89% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.44% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.81% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.18% | 93.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 96.81% | 94.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.50% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.44% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.04% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.03% | 93.67% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.74% | 85.31% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.19% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.86% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.73% | 99.35% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 92.20% | 93.85% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.94% | 90.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.84% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.70% | 95.71% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 91.43% | 97.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.35% | 90.08% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.76% | 89.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.53% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.68% | 89.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.61% | 97.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.05% | 93.00% |
| CHEMBL204 | P00734 | Thrombin | 88.36% | 96.01% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.28% | 92.12% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.78% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.64% | 91.19% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.12% | 95.36% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.06% | 93.04% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.01% | 95.52% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.72% | 96.37% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.86% | 97.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.62% | 98.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.46% | 97.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.66% | 94.66% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.54% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.42% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.22% | 96.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.18% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.80% | 92.88% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 82.75% | 96.67% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.59% | 97.64% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.22% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.00% | 88.56% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.59% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.51% | 85.11% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.45% | 92.80% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.41% | 98.05% |
| CHEMBL268 | P43235 | Cathepsin K | 81.15% | 96.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.05% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.83% | 93.03% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 80.82% | 96.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.74% | 99.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.61% | 98.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.57% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.36% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.26% | 95.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.14% | 96.21% |
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 | 85138083 |
| LOTUS | LTS0249558 |
| wikiData | Q104170028 |