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[(3R,6S)-3-[(5R)-5-[[(4S)-4-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(3R)-6-[(3R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-methylbutanoate

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 05673e8a-3c2b-4284-a934-8f8e82e5fe85
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name [(3R,6S)-3-[(5R)-5-[[(4S)-4-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(3R)-6-[(3R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H91NO39/c1-13(2)4-23(62)81-12-22-47(34(72)41(79)54(88-22)93-46-21(11-61)87-53(40(78)33(46)71)92-45-20(10-60)86-52(39(77)32(45)70)90-43-18(8-58)83-48(80)35(73)30(43)68)94-49-36(74)27(65)24(14(3)82-49)55-16-5-15(6-56)42(29(67)25(16)63)89-51-38(76)31(69)44(19(9-59)85-51)91-50-37(75)28(66)26(64)17(7-57)84-50/h5,13-14,16-22,24-61,63-80H,4,6-12H2,1-3H3/t14?,16?,17?,18?,19?,20?,21?,22?,24-,25?,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43-,44-,45-,46-,47-,48?,49?,50-,51-,52?,53?,54-/m0/s1
InChI Key ONKXOMUAVMDLAE-HZMMPRTASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H91NO39
Molecular Weight 1378.30 g/mol
Exact Mass 1377.5168221 g/mol
Topological Polar Surface Area (TPSA) 644.00 Ų
XlogP -15.30
Atomic LogP (AlogP) -15.67
H-Bond Acceptor 40
H-Bond Donor 25
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,6S)-3-[(5R)-5-[[(4S)-4-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(3R)-6-[(3R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8917 89.17%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6727 67.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8002 80.02%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7349 73.49%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6686 66.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8552 85.52%
CYP3A4 inhibition - 0.9595 95.95%
CYP2C9 inhibition - 0.8789 87.89%
CYP2C19 inhibition - 0.8556 85.56%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.9016 90.16%
CYP2C8 inhibition + 0.4703 47.03%
CYP inhibitory promiscuity - 0.8249 82.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.8027 80.27%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8296 82.96%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5306 53.06%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8815 88.15%
Acute Oral Toxicity (c) III 0.6131 61.31%
Estrogen receptor binding + 0.8381 83.81%
Androgen receptor binding + 0.6745 67.45%
Thyroid receptor binding + 0.5970 59.70%
Glucocorticoid receptor binding + 0.7438 74.38%
Aromatase binding + 0.6502 65.02%
PPAR gamma + 0.8035 80.35%
Honey bee toxicity - 0.6903 69.03%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7458 74.58%

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 97.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.27% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 95.23% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.09% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.98% 96.00%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.93% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.31% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.18% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.77% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.17% 96.61%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.23% 89.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.16% 96.90%
CHEMBL5028 O14672 ADAM10 80.32% 97.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.30% 94.00%

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 162821122
LOTUS LTS0110598
wikiData Q105194863