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Methyl 4-acetyloxy-6-[(8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(3,4,5-triacetyloxyoxan-2-yl)oxyoxane-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 656f997a-13e1-49a0-bf7d-01b380f92ce8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 4-acetyloxy-6-[(8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(3,4,5-triacetyloxyoxan-2-yl)oxyoxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H94O26/c1-31(66)78-29-42-46(81-33(3)68)48(83-35(5)70)53(86-38(8)73)57(87-42)91-54-50(84-36(6)71)49(89-56-52(85-37(7)72)47(82-34(4)69)41(30-79-56)80-32(2)67)51(55(74)76-16)90-58(54)88-45-21-22-62(13)43(61(45,11)12)20-23-64(15)44(62)19-18-39-40-28-60(9,10)24-26-65(40,59(75)77-17)27-25-63(39,64)14/h18,40-54,56-58H,19-30H2,1-17H3
InChI Key HBAVNWXXOUPDFT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H94O26
Molecular Weight 1291.40 g/mol
Exact Mass 1290.60333310 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 26
H-Bond Donor 0
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-acetyloxy-6-[(8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(3,4,5-triacetyloxyoxan-2-yl)oxyoxane-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 + 0.9646 96.46%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8614 86.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7261 72.61%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9936 99.36%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate - 0.5272 52.72%
CYP3A4 substrate + 0.7510 75.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.8825 88.25%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.8957 89.57%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.8677 86.77%
CYP2C8 inhibition + 0.7724 77.24%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5621 56.21%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7002 70.02%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7302 73.02%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8309 83.09%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7353 73.53%
Acute Oral Toxicity (c) III 0.5841 58.41%
Estrogen receptor binding + 0.6877 68.77%
Androgen receptor binding + 0.7528 75.28%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.7802 78.02%
Aromatase binding + 0.7025 70.25%
PPAR gamma + 0.8087 80.87%
Honey bee toxicity - 0.6350 63.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9749 97.49%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.80% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.82% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.81% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 91.94% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.54% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.69% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.65% 94.33%
CHEMBL2581 P07339 Cathepsin D 88.35% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.75% 91.65%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.75% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 86.75% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.38% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.34% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.31% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.70% 93.00%
CHEMBL1871 P10275 Androgen Receptor 82.38% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 82.33% 90.17%
CHEMBL5028 O14672 ADAM10 82.18% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163019930
LOTUS LTS0267063
wikiData Q105025176