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(6E,30E,42E,44E)-50-[(2R,3R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-29-hexyl-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-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 279df17c-d223-4d78-be48-056b5a229f93
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (6E,30E,42E,44E)-50-[(2R,3R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-29-hexyl-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
SMILES (Canonical) CCCCCCC1C=C(C(CC(CCCC(C(C(CC=CC=C(C(C(C2CC(C(C(O2)(CC(=O)OC(C=CC(CC(CCCC(C(C(CCC(C(CC(CC(CCC(C1O)O)O)O)O)C)O)C)O)O)O)C)O)C)OC3C(C(C(C(O3)C)O)N(C)C)O)C)O)C)O)C)O)O)O)C
SMILES (Isomeric) CCCCCCC1/C=C(/C(CC(CCCC(C(C(C/C=C/C=C(/C(C(C2CC(C(C(O2)(CC(=O)OC(/C=C/C(CC(CCCC(C(C(CCC(C(CC(CC(CCC(C1O)O)O)O)O)C)O)C)O)O)O)C)O)C)O[C@H]3[C@@H](C([C@@H]([C@H](O3)C)O)N(C)C)O)C)O)\C)O)C)O)O)O)\C
InChI InChI=1S/C72H131NO22/c1-13-14-15-16-22-50-34-43(4)62(85)37-52(75)24-20-27-57(80)45(6)56(79)25-18-17-21-42(3)67(87)47(8)63-39-64(94-71-70(90)66(73(11)12)68(88)49(10)93-71)48(9)72(91,95-63)40-65(86)92-44(5)29-30-53(76)35-51(74)23-19-26-58(81)46(7)59(82)32-28-41(2)61(84)38-55(78)36-54(77)31-33-60(83)69(50)89/h17-18,21,29-30,34,41,44-64,66-71,74-85,87-91H,13-16,19-20,22-28,31-33,35-40H2,1-12H3/b18-17+,30-29+,42-21+,43-34+/t41?,44?,45?,46?,47?,48?,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,66?,67?,68-,69?,70-,71+,72?/m1/s1
InChI Key VGGKBFRLUHMBGC-FJABJUAASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C72H131NO22
Molecular Weight 1362.80 g/mol
Exact Mass 1361.91627481 g/mol
Topological Polar Surface Area (TPSA) 401.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 23
H-Bond Donor 17
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6E,30E,42E,44E)-50-[(2R,3R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-29-hexyl-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6406 64.06%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4931 49.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8022 80.22%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9640 96.40%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8169 81.69%
CYP3A4 substrate + 0.7591 75.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8497 84.97%
CYP3A4 inhibition - 0.8600 86.00%
CYP2C9 inhibition - 0.8463 84.63%
CYP2C19 inhibition - 0.8304 83.04%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.8345 83.45%
CYP inhibitory promiscuity - 0.9440 94.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5454 54.54%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.7348 73.48%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7888 78.88%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5789 57.89%
Acute Oral Toxicity (c) III 0.6996 69.96%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.7144 71.44%
Thyroid receptor binding + 0.6791 67.91%
Glucocorticoid receptor binding + 0.8073 80.73%
Aromatase binding + 0.6067 60.67%
PPAR gamma + 0.8354 83.54%
Honey bee toxicity - 0.6353 63.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6796 67.96%
Fish aquatic toxicity + 0.9074 90.74%

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
CHEMBL240 Q12809 HERG 99.10% 89.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.80% 96.77%
CHEMBL230 P35354 Cyclooxygenase-2 97.01% 89.63%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.85% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.77% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.66% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.81% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.97% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 89.92% 94.73%
CHEMBL1871 P10275 Androgen Receptor 89.46% 96.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.44% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.51% 93.56%
CHEMBL2664 P23526 Adenosylhomocysteinase 88.42% 86.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.34% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.01% 90.24%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.59% 83.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.46% 91.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.37% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 84.81% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.78% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.28% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.28% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.90% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.30% 91.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.21% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.20% 97.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.74% 89.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.66% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.65% 92.62%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.12% 95.00%

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 163188608
LOTUS LTS0140374
wikiData Q105285781