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(2S,3S,5R)-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[[(3S,5S,6S)-3,4,5-trihydroxy-6-oct-1-en-3-yloxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2,3,4,5-tetrol

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 d4b80edf-12d8-4368-8711-344efb05d9ca
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3S,5R)-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[[(3S,5S,6S)-3,4,5-trihydroxy-6-oct-1-en-3-yloxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2,3,4,5-tetrol
SMILES (Canonical) CCCCCC(C=C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC3(C(C(C(CO3)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CCCCCC(C=C)O[C@@H]1[C@H](C([C@@H](C(O1)CO[C@@H]2[C@H](C([C@@H](C(O2)CO[C@@]3([C@H](C([C@@H](CO3)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C25H44O16/c1-3-5-6-7-11(4-2)39-24-21(33)19(31)16(28)13(41-24)9-36-23-20(32)18(30)17(29)14(40-23)10-38-25(35)22(34)15(27)12(26)8-37-25/h4,11-24,26-35H,2-3,5-10H2,1H3/t11?,12-,13?,14?,15?,16-,17-,18?,19?,20+,21+,22+,23+,24+,25+/m1/s1
InChI Key XDMYMALKBPGZDQ-PFHNRSINSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H44O16
Molecular Weight 600.60 g/mol
Exact Mass 600.26293531 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -4.45
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,5R)-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[[(3S,5S,6S)-3,4,5-trihydroxy-6-oct-1-en-3-yloxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2,3,4,5-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6509 65.09%
Caco-2 - 0.8899 88.99%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7362 73.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9030 90.30%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6722 67.22%
P-glycoprotein inhibitior - 0.5080 50.80%
P-glycoprotein substrate + 0.5147 51.47%
CYP3A4 substrate + 0.6472 64.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.6821 68.21%
CYP2C9 inhibition - 0.8751 87.51%
CYP2C19 inhibition - 0.6984 69.84%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.8649 86.49%
CYP2C8 inhibition + 0.4720 47.20%
CYP inhibitory promiscuity - 0.9212 92.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6706 67.06%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.7276 72.76%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.7178 71.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8721 87.21%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.5793 57.93%
Acute Oral Toxicity (c) III 0.6056 60.56%
Estrogen receptor binding + 0.7249 72.49%
Androgen receptor binding - 0.5827 58.27%
Thyroid receptor binding - 0.5683 56.83%
Glucocorticoid receptor binding - 0.5452 54.52%
Aromatase binding + 0.6789 67.89%
PPAR gamma + 0.5866 58.66%
Honey bee toxicity - 0.8214 82.14%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5879 58.79%
Fish aquatic toxicity + 0.9678 96.78%

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 98.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.53% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.73% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.43% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.38% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.05% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.07% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.96% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.36% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.23% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.73% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 85.02% 95.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.02% 92.08%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.79% 80.33%
CHEMBL5957 P21589 5'-nucleotidase 82.65% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.49% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.30% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 82.18% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.48% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.94% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.64% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.63% 96.90%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.45% 92.32%

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.
Sanchezia oblonga

Cross-Links

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PubChem 162931422
LOTUS LTS0121996
wikiData Q105325920