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6-[4-Methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icos-3-en-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 50268379-591e-4938-89cd-28fe0e7d766a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 6-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icos-3-en-14-one
SMILES (Canonical) CC1C2CCC(=O)C2(C3CC4C5(CCC(CC5=CCC4(O1)O3)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC)C)C
SMILES (Isomeric) CC1C2CCC(=O)C2(C3CC4C5(CCC(CC5=CCC4(O1)O3)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC)C)C
InChI InChI=1S/C55H88O21/c1-25-32-12-13-39(57)54(32,7)40-23-38-53(6)16-15-31(18-30(53)14-17-55(38,75-25)76-40)69-41-19-33(61-8)48(26(2)65-41)71-42-20-34(62-9)49(27(3)66-42)72-43-21-35(63-10)50(28(4)67-43)73-44-22-36(64-11)51(29(5)68-44)74-52-47(60)46(59)45(58)37(24-56)70-52/h14,25-29,31-38,40-52,56,58-60H,12-13,15-24H2,1-11H3
InChI Key YWXGBNVBHOLUHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H88O21
Molecular Weight 1085.30 g/mol
Exact Mass 1084.58180981 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 21
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[4-Methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icos-3-en-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 + 0.8608 86.08%
Caco-2 - 0.8685 86.85%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7974 79.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.8875 88.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior + 0.7503 75.03%
P-glycoprotein substrate + 0.5169 51.69%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.9433 94.33%
CYP2C9 inhibition - 0.8572 85.72%
CYP2C19 inhibition - 0.8808 88.08%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8546 85.46%
CYP2C8 inhibition + 0.6297 62.97%
CYP inhibitory promiscuity - 0.8969 89.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.5422 54.22%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8197 81.97%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9097 90.97%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8601 86.01%
Acute Oral Toxicity (c) III 0.4272 42.72%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.5713 57.13%
Glucocorticoid receptor binding + 0.8010 80.10%
Aromatase binding + 0.6927 69.27%
PPAR gamma + 0.8230 82.30%
Honey bee toxicity - 0.6410 64.10%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9479 94.79%

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 99.03% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.34% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.66% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.02% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.28% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.21% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.78% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.68% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.60% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.70% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.14% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 84.87% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.29% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.74% 97.79%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.05% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.05% 89.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.92% 97.53%

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 162886717
LOTUS LTS0262700
wikiData Q105367428