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11-[5-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione

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 fe74bc70-f13f-4a18-8e96-ebd253eece83
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 11-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H94O17/c1-14-39-21-38(28-62)19-31(5)53(75-47-24-44(66)54(36(10)73-47)76-48-25-45(71-13)55(37(11)74-48)77-46-23-43(65)52(67)35(9)72-46)29(3)17-16-18-59(12)26-32(6)33(7)27-61(59)57(69)49(58(70)78-61)56(68)60(15-2)50(39)30(4)20-40-42(64)22-41(63)34(8)51(40)60/h20-21,26,29,31,33-38,40,42-48,50-55,62,64-68H,14-19,22-25,27-28H2,1-13H3
InChI Key YEEXYAGTIVUKNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H94O17
Molecular Weight 1099.40 g/mol
Exact Mass 1098.64910153 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 7.28
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[5-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9750 97.50%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8411 84.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8071 80.71%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9901 99.01%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.8231 82.31%
CYP3A4 substrate + 0.7488 74.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition + 0.5443 54.43%
CYP2C9 inhibition - 0.8665 86.65%
CYP2C19 inhibition - 0.9290 92.90%
CYP2D6 inhibition - 0.9504 95.04%
CYP1A2 inhibition - 0.9037 90.37%
CYP2C8 inhibition + 0.7537 75.37%
CYP inhibitory promiscuity - 0.9449 94.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4708 47.08%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8999 89.99%
Skin irritation + 0.5763 57.63%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7188 71.88%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5050 50.50%
skin sensitisation - 0.9156 91.56%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7175 71.75%
Acute Oral Toxicity (c) III 0.4194 41.94%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding + 0.6372 63.72%
Glucocorticoid receptor binding + 0.8089 80.89%
Aromatase binding + 0.6301 63.01%
PPAR gamma + 0.8338 83.38%
Honey bee toxicity - 0.6250 62.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9604 96.04%

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 99.02% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.76% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.07% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.94% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.20% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.50% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.84% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.40% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.27% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.88% 95.58%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.84% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.96% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.33% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.28% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.84% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.24% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 83.88% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.77% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.22% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.58% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.05% 93.03%

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 76168552
LOTUS LTS0256635
wikiData Q104201605