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[4-Acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate

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 e8fdd939-35c4-4203-9a33-066330b487cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4-acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82O21/c1-22(54)67-41-42(68-23(2)55)51(21-53)25(16-46(41,3)4)24-10-11-30-48(7)14-13-32(47(5,6)29(48)12-15-49(30,8)50(24,9)17-31(51)57)71-45-40(72-44-39(64)36(61)34(59)27(18-52)69-44)37(62)35(60)28(70-45)20-66-43-38(63)33(58)26(56)19-65-43/h10,25-45,52-53,56-64H,11-21H2,1-9H3
InChI Key ABMWBKNSGMUGOD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O21
Molecular Weight 1031.20 g/mol
Exact Mass 1030.53485962 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.69
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7482 74.82%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8912 89.12%
P-glycoprotein inhibitior + 0.7513 75.13%
P-glycoprotein substrate - 0.5579 55.79%
CYP3A4 substrate + 0.7450 74.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7309 73.09%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7573 75.73%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7201 72.01%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.7562 75.62%
Aromatase binding + 0.6422 64.22%
PPAR gamma + 0.7974 79.74%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9585 95.85%

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 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.19% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.07% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.98% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.76% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.89% 94.33%
CHEMBL2581 P07339 Cathepsin D 88.71% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.24% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.90% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.93% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 85.24% 92.50%
CHEMBL5028 O14672 ADAM10 85.09% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.62% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL5957 P21589 5'-nucleotidase 82.77% 97.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.71% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.39% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.13% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.88% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.84% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.58% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.46% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.34% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.08% 91.07%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.05% 95.83%

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.
Hydrocotyle sibthorpioides

Cross-Links

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PubChem 74338550
LOTUS LTS0004764
wikiData Q104908702