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[(6E,10E,22E)-25-[6-[6-[6-[(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]-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 70f49821-4180-4abf-a008-b9da409c923d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [(6E,10E,22E)-25-[6-[6-[6-[(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]-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/C60H100O23S/c1-5-6-7-8-9-10-11-12-13-14-17-20-26-44(65)54(73)59-57(76)48(69)36-50(83-59)58(77)51(70)38(3)29-31-42(63)49-35-47(68)56(75)60(82-49)55(74)45(66)33-37(2)28-30-41(62)34-46(67)53(72)39(4)52(71)43(64)27-22-21-25-40(61)24-19-16-15-18-23-32-81-84(78,79)80/h5,8-13,19-22,24,26,33,39-77H,1,3,6-7,14-18,23,25,27-32,34-36H2,2,4H3,(H,78,79,80)/b9-8+,11-10+,13-12+,22-21+,24-19+,26-20+,37-33+
InChI Key IYPVFQYKRQVRBO-IQVSSVNXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H100O23S
Molecular Weight 1221.50 g/mol
Exact Mass 1220.63761061 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 22
H-Bond Donor 18
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6E,10E,22E)-25-[6-[6-[6-[(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]-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 - 0.8634 86.34%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5683 56.83%
OATP2B1 inhibitior - 0.8652 86.52%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7121 71.21%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7347 73.47%
P-glycoprotein substrate + 0.7839 78.39%
CYP3A4 substrate + 0.7354 73.54%
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 + 0.7450 74.50%
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 - 0.8996 89.96%
Skin irritation - 0.7478 74.78%
Skin corrosion - 0.8838 88.38%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7712 77.12%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5174 51.74%
skin sensitisation - 0.7939 79.39%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5687 56.87%
Acute Oral Toxicity (c) III 0.6091 60.91%
Estrogen receptor binding + 0.7875 78.75%
Androgen receptor binding + 0.6828 68.28%
Thyroid receptor binding + 0.6227 62.27%
Glucocorticoid receptor binding + 0.7416 74.16%
Aromatase binding - 0.4854 48.54%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.6183 61.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.00% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.39% 85.31%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.27% 97.21%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.47% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.15% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 92.97% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 92.62% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.12% 99.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.40% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.98% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.58% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.38% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.21% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.27% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.91% 94.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.83% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.82% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.81% 97.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.73% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.58% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.43% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.99% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.92% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.69% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.53% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.10% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.95% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.90% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.73% 91.24%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.46% 94.66%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.09% 96.95%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.97% 92.32%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.66% 93.10%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.59% 96.03%
CHEMBL4040 P28482 MAP kinase ERK2 83.37% 83.82%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.07% 91.07%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.71% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.46% 96.47%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.40% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.34% 97.09%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 82.16% 92.38%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.07% 92.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.94% 95.58%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.48% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10441398
LOTUS LTS0182812
wikiData Q105122872