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1-[(2R,3S,5R)-5-[[(2E,6S,7R)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,3-diazinane-2,4-dione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f5315cf3-533e-4c7a-b1ab-a6413372fb8b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 1-[(2R,3S,5R)-5-[[(2E,6S,7R)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,3-diazinane-2,4-dione
SMILES (Canonical) CC(=CCCC(C)(C(CCC(=CCOCC1C(C(C(O1)N2CCC(=O)NC2=O)O)O)C)O)O)C
SMILES (Isomeric) CC(=CCC[C@](C)([C@H](CC/C(=C/COC[C@@H]1C([C@@H]([C@@H](O1)N2CCC(=O)NC2=O)O)O)/C)O)O)C
InChI InChI=1S/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/b16-10+/t17-,18+,20?,21+,22-,24-/m1/s1
InChI Key AHUPOCLKEKMZQR-XMVPZBMOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40N2O8
Molecular Weight 484.60 g/mol
Exact Mass 484.27846624 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(2R,3S,5R)-5-[[(2E,6S,7R)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,3-diazinane-2,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9148 91.48%
Caco-2 - 0.8134 81.34%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6116 61.16%
OATP2B1 inhibitior - 0.5651 56.51%
OATP1B1 inhibitior + 0.8841 88.41%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9138 91.38%
P-glycoprotein inhibitior - 0.4566 45.66%
P-glycoprotein substrate - 0.6086 60.86%
CYP3A4 substrate + 0.6628 66.28%
CYP2C9 substrate - 0.5984 59.84%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.9289 92.89%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.8647 86.47%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.8634 86.34%
CYP2C8 inhibition - 0.7801 78.01%
CYP inhibitory promiscuity - 0.9679 96.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5354 53.54%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9469 94.69%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4759 47.59%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5790 57.90%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8468 84.68%
Acute Oral Toxicity (c) III 0.6324 63.24%
Estrogen receptor binding + 0.7359 73.59%
Androgen receptor binding - 0.6255 62.55%
Thyroid receptor binding - 0.5271 52.71%
Glucocorticoid receptor binding - 0.4876 48.76%
Aromatase binding + 0.5865 58.65%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity - 0.7929 79.29%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8537 85.37%

Targets

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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 99.03% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.73% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.48% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.43% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.48% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.73% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.08% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.22% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.74% 89.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.37% 94.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.82% 93.04%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.09% 92.68%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.70% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 82.48% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 82.17% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.02% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.91% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.91% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 81.40% 97.78%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.02% 98.33%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.01% 92.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.87% 93.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163017496
LOTUS LTS0011231
wikiData Q104912478