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[(E,6R,10R,13R,14S,15R,17S,18S,19R,21R,26S,27S)-27-[(2S,3S,4R,6R)-6-[(1R,5S,6S)-6-[(2R,4R,5S,6S)-6-[(1R,2S,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-enyl] hydrogen sulfate

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 483f1f77-3a5d-4128-acfa-447d87f50c66
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [(E,6R,10R,13R,14S,15R,17S,18S,19R,21R,26S,27S)-27-[(2S,3S,4R,6R)-6-[(1R,5S,6S)-6-[(2R,4R,5S,6S)-6-[(1R,2S,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-enyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H110O24S/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-46(68)57(77)62-60(80)51(73)37-53(87-62)61(81)56(76)40(4)28-31-45(67)52-36-50(72)59(79)63(86-52)58(78)47(69)33-38(2)26-29-44(66)35-49(71)55(75)41(5)34-48(70)54(74)39(3)27-30-43(65)24-21-23-42(64)22-18-17-20-32-85-88(82,83)84/h6,9-14,19,25,33,39,41-81H,1,4,7-8,15-18,20-24,26-32,34-37H2,2-3,5H3,(H,82,83,84)/b10-9+,12-11+,14-13+,25-19+,38-33+/t39-,41+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,52-,53-,54+,55+,56+,57-,58+,59+,60+,61-,62-,63-/m1/s1
InChI Key GQLZYGCVFCJSMZ-DZWFUQBWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H110O24S
Molecular Weight 1283.60 g/mol
Exact Mass 1282.71077554 g/mol
Topological Polar Surface Area (TPSA) 455.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.21
H-Bond Acceptor 23
H-Bond Donor 19
Rotatable Bonds 46

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,6R,10R,13R,14S,15R,17S,18S,19R,21R,26S,27S)-27-[(2S,3S,4R,6R)-6-[(1R,5S,6S)-6-[(2R,4R,5S,6S)-6-[(1R,2S,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-6,10,14,15,18,19,21,26,27-nonahydroxy-13,17,24-trimethylheptacos-24-enyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6319 63.19%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5453 54.53%
OATP2B1 inhibitior - 0.8658 86.58%
OATP1B1 inhibitior + 0.8388 83.88%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9523 95.23%
P-glycoprotein inhibitior + 0.7363 73.63%
P-glycoprotein substrate + 0.7823 78.23%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition - 0.8015 80.15%
CYP2C9 inhibition - 0.7542 75.42%
CYP2C19 inhibition - 0.6946 69.46%
CYP2D6 inhibition - 0.8651 86.51%
CYP1A2 inhibition - 0.7374 73.74%
CYP2C8 inhibition + 0.7340 73.40%
CYP inhibitory promiscuity - 0.9173 91.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6277 62.77%
Eye corrosion - 0.9729 97.29%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.7494 74.94%
Skin corrosion - 0.8922 89.22%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7484 74.84%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5262 52.62%
skin sensitisation - 0.8069 80.69%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.7016 70.16%
Acute Oral Toxicity (c) III 0.6098 60.98%
Estrogen receptor binding + 0.7988 79.88%
Androgen receptor binding + 0.6741 67.41%
Thyroid receptor binding + 0.6082 60.82%
Glucocorticoid receptor binding + 0.7432 74.32%
Aromatase binding + 0.5673 56.73%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.6210 62.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9887 98.87%

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 98.18% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.06% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.78% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.10% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.92% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.50% 97.21%
CHEMBL2581 P07339 Cathepsin D 95.31% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 95.21% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 95.00% 83.82%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.95% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.90% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 90.63% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.31% 91.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.06% 97.29%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 89.96% 92.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.89% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.69% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.61% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.97% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.89% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.76% 96.90%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.55% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.51% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.64% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.45% 93.56%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 87.32% 95.52%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.24% 94.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.21% 95.58%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.87% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.28% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.00% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.95% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.89% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.83% 89.34%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.76% 98.05%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.77% 94.66%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.71% 92.32%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.05% 91.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.77% 96.95%
CHEMBL325 Q13547 Histone deacetylase 1 80.95% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.30% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.26% 97.09%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.21% 92.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.17% 92.88%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.15% 97.47%

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 163047112
LOTUS LTS0058265
wikiData Q105015456