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(2R,5E,7S)-7-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S,2S)-2-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienoyl]-2-methylcyclopentyl]-6,10-dimethylundeca-5,9-dien-3-one

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 b19c1717-0d92-4ad5-858c-ec96a0c9dded
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,5E,7S)-7-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S,2S)-2-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienoyl]-2-methylcyclopentyl]-6,10-dimethylundeca-5,9-dien-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H68O12/c1-22(2)13-17-30(43)24(5)16-20-33(45)42(10)21-11-12-29(42)26(7)31(44)18-15-25(6)32(19-14-23(3)4)53-40-38(50)36(48)39(28(9)52-40)54-41-37(49)35(47)34(46)27(8)51-41/h13-16,26-30,32,34-41,43,46-50H,11-12,17-21H2,1-10H3/b24-16+,25-15+/t26-,27+,28-,29+,30-,32+,34+,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1
InChI Key AYAPNMKZGPQYJA-WUVIEQOGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O12
Molecular Weight 765.00 g/mol
Exact Mass 764.47107760 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,5E,7S)-7-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S,2S)-2-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienoyl]-2-methylcyclopentyl]-6,10-dimethylundeca-5,9-dien-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6944 69.44%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8044 80.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.8562 85.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9447 94.47%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate - 0.5433 54.33%
CYP3A4 substrate + 0.7055 70.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8644 86.44%
CYP3A4 inhibition - 0.7864 78.64%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.8739 87.39%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.9244 92.44%
CYP2C8 inhibition + 0.5106 51.06%
CYP inhibitory promiscuity - 0.9317 93.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6515 65.15%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9136 91.36%
Skin irritation + 0.5171 51.71%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.5115 51.15%
Human Ether-a-go-go-Related Gene inhibition + 0.6474 64.74%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6101 61.01%
skin sensitisation - 0.8272 82.72%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7731 77.31%
Acute Oral Toxicity (c) I 0.4271 42.71%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding + 0.6564 65.64%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7305 73.05%
Aromatase binding + 0.6274 62.74%
PPAR gamma + 0.7313 73.13%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9783 97.83%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.12% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.65% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.33% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.94% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.06% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.04% 93.04%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.96% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 86.36% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.23% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.14% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.76% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.52% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.12% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.83% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.82% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 82.63% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.42% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.39% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.25% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.14% 95.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.87% 99.18%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.36% 89.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.03% 95.58%

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 163032253
LOTUS LTS0167414
wikiData Q104920945