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1-[2-[2-[4a-hydroxy-6-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl benzoate

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 92d2bff9-dcb1-417c-9ff7-0c1f6710ff00
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 1-[2-[2-[4a-hydroxy-6-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H74O18/c1-30-47(59)40(64-7)27-45(66-30)73-49-32(3)68-46(28-41(49)65-8)72-48-31(2)67-44(26-39(48)57)70-36-19-22-52(5)37(38(56)20-23-54(52,62)29-36)25-43(71-51(61)35-17-13-10-14-18-35)53(6)42(58)21-24-55(53,63)33(4)69-50(60)34-15-11-9-12-16-34/h9-18,20,23,30-33,36-37,39-41,43-49,57,59,62-63H,19,21-22,24-29H2,1-8H3
InChI Key VHWDZTYTHHGYMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H74O18
Molecular Weight 1023.20 g/mol
Exact Mass 1022.48751551 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.94
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2-[2-[4a-hydroxy-6-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9271 92.71%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7148 71.48%
OATP2B1 inhibitior - 0.8665 86.65%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior - 0.3367 33.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9902 99.02%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate + 0.7619 76.19%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8942 89.42%
CYP3A4 inhibition - 0.7137 71.37%
CYP2C9 inhibition - 0.9307 93.07%
CYP2C19 inhibition - 0.9178 91.78%
CYP2D6 inhibition - 0.9558 95.58%
CYP1A2 inhibition - 0.8391 83.91%
CYP2C8 inhibition + 0.7011 70.11%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5755 57.55%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.5972 59.72%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6079 60.79%
Human Ether-a-go-go-Related Gene inhibition + 0.7349 73.49%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9195 91.95%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9158 91.58%
Acute Oral Toxicity (c) I 0.5901 59.01%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding + 0.6557 65.57%
Glucocorticoid receptor binding + 0.8006 80.06%
Aromatase binding + 0.6167 61.67%
PPAR gamma + 0.8098 80.98%
Honey bee toxicity - 0.6816 68.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9887 98.87%

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%
CHEMBL4072 P07858 Cathepsin B 96.77% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 95.54% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.22% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.91% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 94.38% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 93.21% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.18% 99.23%
CHEMBL2581 P07339 Cathepsin D 92.12% 98.95%
CHEMBL4302 P08183 P-glycoprotein 1 91.76% 92.98%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.06% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.39% 92.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.72% 83.00%
CHEMBL5028 O14672 ADAM10 86.07% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.08% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.47% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.19% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.59% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.29% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.59% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.83% 95.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.78% 93.99%

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 85150581
LOTUS LTS0256450
wikiData Q105286655