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5-[5-[5-[5-[5-[[4-[5-[3,4-Dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

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 4be15a6b-4369-43ba-b4c0-d587044340f2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 5-[5-[5-[5-[5-[[4-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)30(71)26(16)67)28(69)38(79)51(86-12)94-46-19(8-62)89-53(40(81)33(46)74)93-44-15(6-60)4-17(27(68)31(44)72)58-24-13(2)87-52(39(80)29(24)70)95-47-20(9-63)90-55(41(82)34(47)75)97-49-22(11-65)92-56(43(84)36(49)77)98-48-21(10-64)91-54(42(83)35(48)76)96-45-18(7-61)88-50(85)37(78)32(45)73/h3-4,12-13,16-85H,5-11H2,1-2H3
InChI Key CEVDATOXBXMRCL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94N2O40
Molecular Weight 1435.30 g/mol
Exact Mass 1434.5382858 g/mol
Topological Polar Surface Area (TPSA) 690.00 Ų
XlogP -18.80
Atomic LogP (AlogP) -18.26
H-Bond Acceptor 42
H-Bond Donor 29
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[5-[5-[5-[5-[[4-[5-[3,4-Dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9762 97.62%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.5746 57.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8658 86.58%
P-glycoprotein inhibitior + 0.7321 73.21%
P-glycoprotein substrate - 0.6081 60.81%
CYP3A4 substrate + 0.6216 62.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8060 80.60%
CYP3A4 inhibition - 0.9688 96.88%
CYP2C9 inhibition - 0.8846 88.46%
CYP2C19 inhibition - 0.8520 85.20%
CYP2D6 inhibition - 0.8887 88.87%
CYP1A2 inhibition - 0.8811 88.11%
CYP2C8 inhibition - 0.5853 58.53%
CYP inhibitory promiscuity - 0.7545 75.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6257 62.57%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.8150 81.50%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8255 82.55%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.8875 88.75%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8473 84.73%
Acute Oral Toxicity (c) IV 0.4995 49.95%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding + 0.6132 61.32%
Glucocorticoid receptor binding + 0.6908 69.08%
Aromatase binding + 0.6310 63.10%
PPAR gamma + 0.7831 78.31%
Honey bee toxicity - 0.6490 64.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.7740 77.40%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2045 P04746 Pancreatic alpha-amylase 41.6 nM
14.3 nM
14.7 nM
 Ki
Ki
Ki
 via Super-PRED
via Super-PRED
via Super-PRED
CHEMBL2478 P04745 Salivary alpha-amylase 700 nM
 Ki
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.31% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.45% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.03% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.81% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.16% 95.83%
CHEMBL4208 P20618 Proteasome component C5 81.63% 90.00%

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 21021746
LOTUS LTS0226557
wikiData Q103817665