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11,19-Dihydroxy-20-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid

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 07feadec-316a-4432-968c-b5eed40e629b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 11,19-dihydroxy-20-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H68O8/c1-24(19-28(5)34(42)23-35(43)29(6)20-25(2)18-26(3)21-30(7)37(44)45)12-11-13-27(4)33(41)22-32-14-16-39(10,46-32)36-15-17-38(9,47-36)31(8)40/h11,13,23-33,36,40-42H,12,14-22H2,1-10H3,(H,44,45)
InChI Key QYNFKUAGTMNTQY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H68O8
Molecular Weight 665.00 g/mol
Exact Mass 664.49141912 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 8.05
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11,19-Dihydroxy-20-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9406 94.06%
Caco-2 - 0.8491 84.91%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7032 70.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.8913 89.13%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9050 90.50%
P-glycoprotein inhibitior + 0.7513 75.13%
P-glycoprotein substrate + 0.5077 50.77%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.8700 87.00%
CYP2C9 inhibition - 0.8112 81.12%
CYP2C19 inhibition - 0.8097 80.97%
CYP2D6 inhibition - 0.9447 94.47%
CYP1A2 inhibition - 0.7408 74.08%
CYP2C8 inhibition + 0.4587 45.87%
CYP inhibitory promiscuity - 0.9398 93.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8628 86.28%
Carcinogenicity (trinary) Non-required 0.5656 56.56%
Eye corrosion - 0.9701 97.01%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.5993 59.93%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.5482 54.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7420 74.20%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5556 55.56%
skin sensitisation - 0.8406 84.06%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8839 88.39%
Acute Oral Toxicity (c) III 0.3479 34.79%
Estrogen receptor binding + 0.7840 78.40%
Androgen receptor binding + 0.6699 66.99%
Thyroid receptor binding + 0.5284 52.84%
Glucocorticoid receptor binding + 0.7400 74.00%
Aromatase binding + 0.6843 68.43%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.7989 79.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9530 95.30%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.09% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.99% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.43% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.23% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.20% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.46% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.07% 94.45%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 89.87% 82.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.64% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.14% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.38% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.03% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.72% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.35% 91.07%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.33% 95.58%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.21% 96.21%
CHEMBL5028 O14672 ADAM10 83.02% 97.50%
CHEMBL236 P41143 Delta opioid receptor 82.93% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.40% 96.95%
CHEMBL237 P41145 Kappa opioid receptor 81.75% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.68% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.62% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.34% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.10% 89.00%

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 85047663
LOTUS LTS0237135
wikiData Q104196355