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15-Hydroxy-6-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-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 2dd0d2ab-827a-4e30-a31f-bf54eb97b732
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 15-hydroxy-6-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H80O17/c1-23-30-17-31(50)46(52)48(30,7)37-22-36-47(6)14-13-29(16-28(47)12-15-49(36,65-23)66-37)61-38-19-33(54-9)43(25(3)58-38)63-40-21-35(56-11)45(27(5)60-40)64-41-20-34(55-10)44(26(4)59-41)62-39-18-32(53-8)42(51)24(2)57-39/h23-45,50-51H,12-22H2,1-11H3
InChI Key CBMLTBZFPUSJMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O17
Molecular Weight 941.10 g/mol
Exact Mass 940.53955108 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Hydroxy-6-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9601 96.01%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6741 67.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8795 87.95%
OATP1B3 inhibitior + 0.8708 87.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9534 95.34%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate + 0.5738 57.38%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8357 83.57%
CYP3A4 inhibition - 0.8817 88.17%
CYP2C9 inhibition - 0.9117 91.17%
CYP2C19 inhibition - 0.9072 90.72%
CYP2D6 inhibition - 0.9565 95.65%
CYP1A2 inhibition - 0.7822 78.22%
CYP2C8 inhibition - 0.7074 70.74%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.5978 59.78%
Skin corrosion - 0.9002 90.02%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7350 73.50%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6839 68.39%
skin sensitisation - 0.8926 89.26%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6855 68.55%
Acute Oral Toxicity (c) I 0.4276 42.76%
Estrogen receptor binding + 0.8153 81.53%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7437 74.37%
Aromatase binding + 0.6668 66.68%
PPAR gamma + 0.7904 79.04%
Honey bee toxicity - 0.6472 64.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8539 85.39%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 93.80% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.37% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.50% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.47% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.17% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.62% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.42% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.09% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.88% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.07% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.93% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.84% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.93% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.89% 92.50%
CHEMBL1902 P62942 FK506-binding protein 1A 82.09% 97.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.54% 96.77%
CHEMBL2581 P07339 Cathepsin D 80.66% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.63% 92.62%
CHEMBL3820 P35557 Hexokinase type IV 80.15% 91.96%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Asclepias tuberosa

Cross-Links

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PubChem 75163160
LOTUS LTS0138557
wikiData Q104952517