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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-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 f689148f-e8f4-4b08-97c1-f49a76e33841
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H84O22/c1-22-32(56)35(59)39(63)45(69-22)73-42-27(18-53)70-43(41(65)37(42)61)68-20-28-34(58)36(60)40(64)46(71-28)74-47(66)52-14-9-24-23(25(52)17-48(2,3)15-16-52)7-8-29-49(24,4)12-10-30-50(29,5)13-11-31(51(30,6)21-54)72-44-38(62)33(57)26(55)19-67-44/h7,22,24-46,53-65H,8-21H2,1-6H3/t22-,24+,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50+,51-,52+/m0/s1
InChI Key HQAUBNWYFBPODV-AKQRBRSHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O22
Molecular Weight 1061.20 g/mol
Exact Mass 1060.54542430 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.79
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8846 88.46%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8948 89.48%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8051 80.51%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.5426 54.26%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6897 68.97%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7600 76.00%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7934 79.34%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9117 91.17%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8246 82.46%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding + 0.5430 54.30%
Glucocorticoid receptor binding + 0.7347 73.47%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.8233 82.33%
Honey bee toxicity - 0.6593 65.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9411 94.11%

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 98.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.37% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 95.05% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.52% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.48% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.21% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.24% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.87% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.38% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.23% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.08% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.42% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.29% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.92% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.54% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 80.94% 92.50%
CHEMBL5028 O14672 ADAM10 80.39% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.19% 91.07%

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.
Hedera taurica

Cross-Links

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PubChem 163086789
LOTUS LTS0148354
wikiData Q105032132