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4-[5-[5-[5-[5-[[4-[5-[5-[[5,6-Dihydroxy-3-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-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-2,3,5,6-tetrahydroxyhexanal

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 4a4bb47c-985e-48d4-8ded-3de0de17d9ed
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name 4-[5-[5-[5-[5-[[4-[5-[5-[[5,6-dihydroxy-3-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-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-2,3,5,6-tetrahydroxyhexanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H104N2O45/c1-14-27(63-18-3-16(5-65)49(36(83)29(18)76)103-58-44(91)35(82)32(79)22(9-69)98-58)33(80)42(89)56(96-14)106-52-23(10-70)99-59(45(92)38(52)85)104-50-17(6-66)4-19(30(77)37(50)84)64-28-15(2)97-57(43(90)34(28)81)107-53-24(11-71)101-61(47(94)40(53)87)109-55-26(13-73)102-62(48(95)41(55)88)108-54-25(12-72)100-60(46(93)39(54)86)105-51(21(75)8-68)31(78)20(74)7-67/h3-4,7,14-15,18-66,68-95H,5-6,8-13H2,1-2H3
InChI Key JUMKJMGZGCOWOK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H104N2O45
Molecular Weight 1597.50 g/mol
Exact Mass 1596.5911092 g/mol
Topological Polar Surface Area (TPSA) 777.00 Ų
XlogP -21.20
Atomic LogP (AlogP) -20.59
H-Bond Acceptor 47
H-Bond Donor 32
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[5-[5-[5-[5-[[4-[5-[5-[[5,6-Dihydroxy-3-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-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-2,3,5,6-tetrahydroxyhexanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9525 95.25%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5626 56.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9223 92.23%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate + 0.5395 53.95%
CYP3A4 substrate + 0.6703 67.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.9697 96.97%
CYP2C9 inhibition - 0.9186 91.86%
CYP2C19 inhibition - 0.8967 89.67%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition - 0.9070 90.70%
CYP2C8 inhibition + 0.4747 47.47%
CYP inhibitory promiscuity - 0.8723 87.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6565 65.65%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.8056 80.56%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8108 81.08%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8588 85.88%
Acute Oral Toxicity (c) IV 0.4969 49.69%
Estrogen receptor binding + 0.7990 79.90%
Androgen receptor binding + 0.6998 69.98%
Thyroid receptor binding + 0.6478 64.78%
Glucocorticoid receptor binding + 0.7434 74.34%
Aromatase binding + 0.5982 59.82%
PPAR gamma + 0.8109 81.09%
Honey bee toxicity - 0.6674 66.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.7704 77.04%

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 98.81% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.67% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL4208 P20618 Proteasome component C5 92.09% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.68% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.22% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.81% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.54% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.84% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.30% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.49% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.29% 89.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.08% 90.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.14% 89.67%

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 163061382
LOTUS LTS0169532
wikiData Q104169875