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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (2S,4aS,4bR,6aR,8S,10aS,10bR)-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

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 6fb37bf0-28c8-4bd8-9de7-dd2af802ee8a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (2S,4aS,4bR,6aR,8S,10aS,10bR)-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H82O21/c1-23(24(2)53)11-16-52(47(65)73-46-42(72-45-41(64)37(60)33(56)25(3)69-45)38(61)36(59)29(70-46)22-68-43-39(62)34(57)27(54)20-66-43)18-17-50(7)26(19-52)9-10-31-49(6)14-13-32(48(4,5)30(49)12-15-51(31,50)8)71-44-40(63)35(58)28(55)21-67-44/h9-10,19,23,25,27-46,54-64H,11-18,20-22H2,1-8H3/t23-,25+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42-,43+,44+,45-,46+,49+,50-,51-,52+/m1/s1
InChI Key ZTSXUYAKTQNLIO-UOQUSBKBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O21
Molecular Weight 1043.20 g/mol
Exact Mass 1042.53485962 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.38
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (2S,4aS,4bR,6aR,8S,10aS,10bR)-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7979 79.79%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8771 87.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7970 79.70%
OATP1B3 inhibitior - 0.3399 33.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior + 0.9538 95.38%
P-glycoprotein inhibitior + 0.7504 75.04%
P-glycoprotein substrate + 0.6711 67.11%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9103 91.03%
CYP2C8 inhibition + 0.6695 66.95%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.5756 57.56%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8092 80.92%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6927 69.27%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9546 95.46%
Acute Oral Toxicity (c) III 0.7259 72.59%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.7378 73.78%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding + 0.7948 79.48%
Aromatase binding + 0.6115 61.15%
PPAR gamma + 0.8215 82.15%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9769 97.69%

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 99.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.06% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.72% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.49% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.80% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.46% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.31% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.89% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.36% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.10% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.50% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.46% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.67% 90.08%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.40% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.53% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.41% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 82.25% 83.82%
CHEMBL5028 O14672 ADAM10 81.89% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.89% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.66% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.56% 92.50%

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 crenata

Cross-Links

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PubChem 162982395
LOTUS LTS0243269
wikiData Q105383193