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(2R,3R,5S,6Z,8Z,10E,12R,13S,16E,18E,20E,22Z,24S,25R,26E,28E)-13-[(2S,3S,5S)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-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 10ffd678-bd19-432a-b888-218da79b3b3a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2R,3R,5S,6Z,8Z,10E,12R,13S,16E,18E,20E,22Z,24S,25R,26E,28E)-13-[(2S,3S,5S)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12-,14-11+,21-15+,22-16+,23-19+,24-17-,25-20+,26-18+,31-27-/t32-,33+,34+,35+,36-,37-,39-,40+,41-,42-,44-,45+,46+,47-,49-/m1/s1
InChI Key OVMUGRSUGHRYEC-SXJGRULNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H71NO12
Molecular Weight 866.10 g/mol
Exact Mass 865.49762670 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.88
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,5S,6Z,8Z,10E,12R,13S,16E,18E,20E,22Z,24S,25R,26E,28E)-13-[(2S,3S,5S)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9015 90.15%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Plasma membrane 0.4960 49.60%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8219 82.19%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9875 98.75%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate + 0.7448 74.48%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8865 88.65%
CYP3A4 inhibition - 0.9202 92.02%
CYP2C9 inhibition - 0.9168 91.68%
CYP2C19 inhibition - 0.8683 86.83%
CYP2D6 inhibition - 0.9141 91.41%
CYP1A2 inhibition - 0.7763 77.63%
CYP2C8 inhibition + 0.6924 69.24%
CYP inhibitory promiscuity - 0.8438 84.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5155 51.55%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8151 81.51%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5523 55.23%
skin sensitisation - 0.8173 81.73%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9033 90.33%
Acute Oral Toxicity (c) III 0.5147 51.47%
Estrogen receptor binding + 0.7668 76.68%
Androgen receptor binding + 0.6193 61.93%
Thyroid receptor binding + 0.6021 60.21%
Glucocorticoid receptor binding + 0.7262 72.62%
Aromatase binding - 0.5169 51.69%
PPAR gamma + 0.7450 74.50%
Honey bee toxicity - 0.5979 59.79%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.6421 64.21%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.12% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.85% 93.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.58% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.99% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.44% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.00% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.61% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.41% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.66% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.07% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.42% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.61% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.56% 89.63%
CHEMBL4208 P20618 Proteasome component C5 83.20% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.83% 98.59%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.89% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.85% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.77% 99.17%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.52% 93.65%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.33% 91.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.15% 96.77%

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 162876663
LOTUS LTS0265844
wikiData Q105200859