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6-[[9-Acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 12052042-cd2e-4b1b-bac5-9fd33a5b4a72
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O19/c1-20(2)40(61)67-37-38(62-21(3)51)48(19-50)23(17-43(37,4)5)22-11-12-26-45(8)15-14-27(44(6,7)25(45)13-16-46(26,9)47(22,10)35(57)36(48)58)64-42-34(31(55)30(54)33(65-42)39(59)60)66-41-32(56)29(53)28(52)24(18-49)63-41/h11,20,23-38,41-42,49-50,52-58H,12-19H2,1-10H3,(H,59,60)
InChI Key AIAOQTBKFWFIJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O19
Molecular Weight 957.10 g/mol
Exact Mass 956.49808019 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.54
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[9-Acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7715 77.15%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.7776 77.76%
P-glycoprotein inhibitior + 0.7546 75.46%
P-glycoprotein substrate - 0.5429 54.29%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7452 74.52%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.7464 74.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7093 70.93%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8033 80.33%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7790 77.90%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.7776 77.76%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding - 0.5155 51.55%
Glucocorticoid receptor binding + 0.7768 77.68%
Aromatase binding + 0.6317 63.17%
PPAR gamma + 0.8183 81.83%
Honey bee toxicity - 0.6594 65.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9722 97.22%

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 99.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.87% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.53% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.58% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.29% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.07% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.11% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.01% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.46% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.09% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.95% 99.17%
CHEMBL5028 O14672 ADAM10 85.40% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.72% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.99% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.53% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.51% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.13% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.09% 97.09%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.02% 91.65%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.64% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.52% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.36% 97.36%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.35% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.14% 91.19%

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 73802516
LOTUS LTS0197338
wikiData Q104912602