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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

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 fecbedec-ef89-446a-a331-ea9a6dad2891
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OCC=C(C)CCC=C(C)CCC=C(C)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)CO)O)O)O)O
InChI InChI=1S/C51H86O28/c1-19(11-9-13-21(3)18-69-51-45(79-49-41(67)37(63)31(57)25(7)73-49)43(33(59)27(17-53)75-51)77-47-39(65)35(61)29(55)23(5)71-47)10-8-12-20(2)14-15-68-50-44(78-48-40(66)36(62)30(56)24(6)72-48)42(32(58)26(16-52)74-50)76-46-38(64)34(60)28(54)22(4)70-46/h10,13-14,22-67H,8-9,11-12,15-18H2,1-7H3/b19-10+,20-14+,21-13+/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+/m0/s1
InChI Key OHLBTNZSOHMDGY-INCFWIFESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H86O28
Molecular Weight 1147.20 g/mol
Exact Mass 1146.53056208 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -5.57
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6071 60.71%
Caco-2 - 0.8685 86.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8059 80.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8988 89.88%
OATP1B3 inhibitior + 0.8669 86.69%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8650 86.50%
P-glycoprotein inhibitior + 0.7285 72.85%
P-glycoprotein substrate - 0.7758 77.58%
CYP3A4 substrate + 0.6126 61.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.8888 88.88%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.8565 85.65%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.8684 86.84%
CYP2C8 inhibition - 0.6188 61.88%
CYP inhibitory promiscuity - 0.9237 92.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7046 70.46%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7789 77.89%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7618 76.18%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.6724 67.24%
Acute Oral Toxicity (c) III 0.6631 66.31%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.6120 61.20%
Thyroid receptor binding + 0.6056 60.56%
Glucocorticoid receptor binding + 0.7305 73.05%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.7808 78.08%
Honey bee toxicity - 0.6704 67.04%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8901 89.01%

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 96.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.31% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.94% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.56% 97.36%
CHEMBL3589 P55263 Adenosine kinase 88.12% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.09% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.15% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.34% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.14% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.61% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.47% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.66% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.65% 96.00%

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.
Sapindus mukorossi
Sapindus rarak

Cross-Links

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PubChem 16749736
LOTUS LTS0036569
wikiData Q105192128