PlantaeDB Logo
Login Sign-up

Aesculioside IId

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

Top
Internal ID 237df35b-930f-4273-abd2-2463fe67b076
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H72O17/c1-9-21(2)38(58)63-36-35(55)46(20-49)23(16-41(36,3)4)22-10-11-26-42(5)14-13-28(43(6,19-48)25(42)12-15-44(26,7)45(22,8)17-27(46)50)60-40-32(54)33(31(53)34(62-40)37(56)57)61-39-30(52)29(51)24(18-47)59-39/h9-10,23-36,39-40,47-55H,11-20H2,1-8H3,(H,56,57)/b21-9-/t23-,24-,25+,26+,27+,28-,29-,30+,31-,32+,33-,34-,35-,36-,39-,40+,42-,43+,44+,45+,46-/m0/s1
InChI Key SMBRHXBVGDCQRG-HOSUYAQASA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H72O17
Molecular Weight 897.10 g/mol
Exact Mass 896.47695082 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

Top
(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-((Z)-2-methylbut-2-enoyl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-3,5-dihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
RefChem:109968
886840-41-1
CHEMBL1095016
BDBM50317518

2D Structure

Top
2D Structure of Aesculioside IId

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8427 84.27%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8733 87.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.8381 83.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7783 77.83%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate - 0.5257 52.57%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8966 89.66%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.9259 92.59%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.7659 76.59%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4689 46.89%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9054 90.54%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.7948 79.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7190 71.90%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6762 67.62%
Acute Oral Toxicity (c) III 0.6742 67.42%
Estrogen receptor binding + 0.7901 79.01%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding - 0.5124 51.24%
Glucocorticoid receptor binding + 0.7719 77.19%
Aromatase binding + 0.6126 61.26%
PPAR gamma + 0.7968 79.68%
Honey bee toxicity - 0.6687 66.87%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9692 96.92%

Targets

Top

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 97.19% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.81% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.71% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.15% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.69% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.56% 94.33%
CHEMBL1937 Q92769 Histone deacetylase 2 86.03% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.97% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 85.31% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.09% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.78% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.54% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.00% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.91% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.25% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.07% 99.17%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.65% 91.65%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.03% 95.50%
CHEMBL5028 O14672 ADAM10 80.90% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.01% 92.50%

Plants that contains it

Top
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.
Aesculus pavia

Cross-Links

Top
PubChem 46888298
LOTUS LTS0111385
wikiData Q105255822