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[(6E,8R,10E,13R,14S,15R,16S,17R,19R,22E,24S,25S)-25-[(2S,3S,4R,6R)-6-[(1R,5S,6S)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-[(1R,3E,6S,7S,8E,10E,12R)-1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraenyl]oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trienyl] 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 aa613446-91b9-4d91-a5bc-5c2d4402bc2a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [(6E,8R,10E,13R,14S,15R,16S,17R,19R,22E,24S,25S)-25-[(2S,3S,4R,6R)-6-[(1R,5S,6S)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-[(1R,3E,6S,7S,8E,10E,12R)-1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraenyl]oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trienyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H102O25S/c1-5-6-18-38(61)20-11-13-22-41(64)42(65)23-15-16-25-45(68)59-55(76)49(72)34-51(85-59)58(79)52(73)36(3)27-29-43(66)50-33-48(71)57(78)60(84-50)56(77)46(69)31-35(2)26-28-40(63)32-47(70)54(75)37(4)53(74)44(67)24-14-12-21-39(62)19-10-8-7-9-17-30-83-86(80,81)82/h5,10-16,19-20,22,31,37-79H,1,3,6-9,17-18,21,23-30,32-34H2,2,4H3,(H,80,81,82)/b14-12+,16-15+,19-10+,20-11+,22-13+,35-31+/t37-,38-,39+,40-,41+,42+,43-,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,60-/m1/s1
InChI Key OGDUJMTVPRACNQ-VNRVNUETSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H102O25S
Molecular Weight 1255.50 g/mol
Exact Mass 1254.64308991 g/mol
Topological Polar Surface Area (TPSA) 475.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.06
H-Bond Acceptor 24
H-Bond Donor 20
Rotatable Bonds 43

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6E,8R,10E,13R,14S,15R,16S,17R,19R,22E,24S,25S)-25-[(2S,3S,4R,6R)-6-[(1R,5S,6S)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-[(1R,3E,6S,7S,8E,10E,12R)-1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraenyl]oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trienyl] 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 + 0.6025 60.25%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5683 56.83%
OATP2B1 inhibitior - 0.8647 86.47%
OATP1B1 inhibitior + 0.8348 83.48%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7121 71.21%
BSEP inhibitior + 0.9741 97.41%
P-glycoprotein inhibitior + 0.7348 73.48%
P-glycoprotein substrate + 0.8036 80.36%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition - 0.8780 87.80%
CYP2C9 inhibition - 0.7574 75.74%
CYP2C19 inhibition - 0.7000 70.00%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.7406 74.06%
CYP2C8 inhibition + 0.7669 76.69%
CYP inhibitory promiscuity - 0.9115 91.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6297 62.97%
Eye corrosion - 0.9699 96.99%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7478 74.78%
Skin corrosion - 0.8838 88.38%
Ames mutagenesis - 0.5091 50.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7505 75.05%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5424 54.24%
skin sensitisation - 0.7939 79.39%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5840 58.40%
Acute Oral Toxicity (c) III 0.6091 60.91%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.6991 69.91%
Thyroid receptor binding + 0.6223 62.23%
Glucocorticoid receptor binding + 0.7452 74.52%
Aromatase binding + 0.5373 53.73%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.6220 62.20%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9889 98.89%

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 97.49% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.35% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.26% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.08% 85.31%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.64% 97.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.92% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 93.60% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.97% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.03% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.01% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.66% 97.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.38% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.11% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.08% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.08% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.95% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.16% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 87.14% 91.49%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.11% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.99% 97.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.97% 96.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.80% 97.47%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.77% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.04% 95.52%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.01% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.92% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 85.87% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.79% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.59% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.16% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.11% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.04% 94.45%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.91% 92.32%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.68% 93.10%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.15% 92.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.93% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.74% 96.95%
CHEMBL256 P0DMS8 Adenosine A3 receptor 83.64% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.40% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.20% 91.24%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.31% 95.58%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.74% 96.03%
CHEMBL220 P22303 Acetylcholinesterase 81.09% 94.45%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.06% 92.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.04% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.56% 89.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.43% 98.05%

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 163005343
LOTUS LTS0147872
wikiData Q105191557