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7-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 643e50b4-05c7-494c-abbc-b55b3042a9a3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 7-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) CC1C2CCC(=O)C2(C3CC4C5(CC(C(CC5CCC4(O1)O3)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)OC)OC)O)C)C
SMILES (Isomeric) CC1C2CCC(=O)C2(C3CC4C5(CC(C(CC5CCC4(O1)O3)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)OC)OC)O)C)C
InChI InChI=1S/C49H80O17/c1-23-29-12-13-37(51)48(29,7)38-21-36-47(6)22-30(50)31(16-28(47)14-15-49(36,65-23)66-38)61-39-18-33(54-9)44(25(3)58-39)63-41-20-35(56-11)46(27(5)60-41)64-42-19-34(55-10)45(26(4)59-42)62-40-17-32(53-8)43(52)24(2)57-40/h23-36,38-46,50,52H,12-22H2,1-11H3
InChI Key ZZDWMKXAFASEJT-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 3.40
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 7-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 - 0.8688 86.88%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6741 67.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.8708 87.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9614 96.14%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate + 0.5837 58.37%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8424 84.24%
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 - 0.5607 56.07%
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 - 0.9067 90.67%
Skin irritation - 0.5978 59.78%
Skin corrosion - 0.9002 90.02%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7507 75.07%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6694 66.94%
skin sensitisation - 0.8926 89.26%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7803 78.03%
Acute Oral Toxicity (c) I 0.4276 42.76%
Estrogen receptor binding + 0.8105 81.05%
Androgen receptor binding + 0.7316 73.16%
Thyroid receptor binding - 0.5120 51.20%
Glucocorticoid receptor binding + 0.7397 73.97%
Aromatase binding + 0.6787 67.87%
PPAR gamma + 0.7895 78.95%
Honey bee toxicity - 0.6886 68.86%
Biodegradation - 0.8000 80.00%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.67% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.45% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.52% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.19% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.73% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.30% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 85.47% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.94% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.47% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.09% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.99% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.95% 92.50%
CHEMBL1871 P10275 Androgen Receptor 83.73% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.09% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.80% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.49% 96.21%

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 75163104
LOTUS LTS0038397
wikiData Q105386714