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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6aR,6bS,9R,10S,11R,12R,13S,14bR)-12,13-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 dde85a25-7b75-439a-898d-976024b9e9a6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6aR,6bS,9R,10S,11R,12R,13S,14bR)-12,13-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C2CCC3(C(=C2C(C1C)(C)O)C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)C
SMILES (Isomeric) C[C@H]1[C@H](C2CC[C@@]3(C(=C2[C@]([C@@H]1C)(C)O)[C@H](CC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C)C
InChI InChI=1S/C43H72O13/c1-19-20(2)22-10-14-42(8)30(29(22)43(9,52)21(19)3)23(46)16-27-40(6)13-12-28(39(4,5)26(40)11-15-41(27,42)7)55-38-36(34(50)32(48)25(18-45)54-38)56-37-35(51)33(49)31(47)24(17-44)53-37/h19-28,31-38,44-52H,10-18H2,1-9H3/t19-,20+,21+,22?,23-,24+,25+,26?,27?,28?,31+,32+,33-,34-,35+,36+,37-,38-,40-,41+,42+,43+/m0/s1
InChI Key ATAYDANLYWCEML-HQJWGBFLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O13
Molecular Weight 797.00 g/mol
Exact Mass 796.49729235 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6aR,6bS,9R,10S,11R,12R,13S,14bR)-12,13-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 + 0.7084 70.84%
Caco-2 - 0.8784 87.84%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8041 80.41%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.7949 79.49%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate - 0.6945 69.45%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6633 66.33%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7219 72.19%
Human Ether-a-go-go-Related Gene inhibition + 0.8056 80.56%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7915 79.15%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8104 81.04%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7430 74.30%
Androgen receptor binding + 0.7609 76.09%
Thyroid receptor binding - 0.5672 56.72%
Glucocorticoid receptor binding + 0.5939 59.39%
Aromatase binding + 0.6647 66.47%
PPAR gamma + 0.7461 74.61%
Honey bee toxicity - 0.6405 64.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9174 91.74%

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 95.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.30% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.37% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 91.87% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.60% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.20% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 87.35% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.78% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.73% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.34% 86.33%
CHEMBL1977 P11473 Vitamin D receptor 83.34% 99.43%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.63% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 81.47% 98.10%

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.
Ilex kaushue

Cross-Links

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PubChem 6325396
LOTUS LTS0099342
wikiData Q105100099