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Avicin G

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 c36bb450-f6dd-4f37-a711-d566e8f34e42
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C98H155NO45/c1-17-93(12,126)27-19-21-40(3)80(123)138-75-42(5)131-87(73(121)69(75)117)144-94(13,18-2)28-20-22-45(34-100)81(124)136-57-33-98(90(125)143-89-79(68(116)62(110)50(36-102)134-89)142-86-74(122)77(140-85-72(120)66(114)61(109)49(35-101)132-85)76(43(6)130-86)139-84-71(119)63(111)51(37-103)133-84)47(31-91(57,8)9)46-23-24-54-95(14)29-26-56(92(10,11)53(95)25-30-96(54,15)97(46,16)32-55(98)106)137-82-58(99-44(7)104)65(113)64(112)52(135-82)39-128-88-78(67(115)59(107)41(4)129-88)141-83-70(118)60(108)48(105)38-127-83/h17-18,21-23,41-43,47-79,82-89,100-103,105-122,126H,1-2,19-20,24-39H2,3-16H3,(H,99,104)/b40-21+,45-22+/t41-,42-,43+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1
InChI Key AAGNHEFESXZZGI-BEFIZLBESA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C98H155NO45
Molecular Weight 2067.30 g/mol
Exact Mass 2066.9904667 g/mol
Topological Polar Surface Area (TPSA) 712.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -4.89
H-Bond Acceptor 45
H-Bond Donor 24
Rotatable Bonds 34

Synonyms

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RefChem:115782
197787-17-0
((2S,3R,4S,5S,6R)-3-((2S,3R,4S,5S,6S)-5-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-3-hydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl) (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4R,5S,6R)-3-acetamido-6-(((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxymethyl)-4,5-dihydroxyoxan-2-yl)oxy-3-((2E,6R)-6-((2S,3R,4R,5S,6R)-3,4-dihydroxy-5-((2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl)oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl)oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CHEMBL507497
SCHEMBL31180307

2D Structure

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2D Structure of Avicin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6560 65.60%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7180 71.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7464 74.64%
OATP1B3 inhibitior + 0.9110 91.10%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9675 96.75%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8144 81.44%
CYP3A4 substrate + 0.7648 76.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition - 0.8370 83.70%
CYP2C9 inhibition - 0.8658 86.58%
CYP2C19 inhibition - 0.8791 87.91%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.8935 89.35%
CYP2C8 inhibition + 0.8619 86.19%
CYP inhibitory promiscuity - 0.8203 82.03%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4473 44.73%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.6919 69.19%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7225 72.25%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8471 84.71%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8422 84.22%
Acute Oral Toxicity (c) III 0.6662 66.62%
Estrogen receptor binding - 0.5865 58.65%
Androgen receptor binding + 0.7697 76.97%
Thyroid receptor binding + 0.8050 80.50%
Glucocorticoid receptor binding + 0.8514 85.14%
Aromatase binding + 0.8102 81.02%
PPAR gamma + 0.8083 80.83%
Honey bee toxicity - 0.5907 59.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9675 96.75%

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 99.73% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.15% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 94.14% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.76% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.56% 96.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.99% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 91.77% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.67% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.39% 89.00%
CHEMBL5028 O14672 ADAM10 91.24% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.70% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.63% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.39% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.76% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.63% 94.75%
CHEMBL1871 P10275 Androgen Receptor 87.74% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.67% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.03% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.81% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.06% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.95% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.59% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.10% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.81% 92.50%
CHEMBL325 Q13547 Histone deacetylase 1 82.90% 95.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.69% 91.07%
CHEMBL259 P32245 Melanocortin receptor 4 82.34% 95.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.64% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.54% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.48% 96.95%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.27% 89.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.22% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.08% 96.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.15% 95.71%
CHEMBL4530 P00488 Coagulation factor XIII 80.12% 96.00%

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.
Acacia victoriae

Cross-Links

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PubChem 44566778
LOTUS LTS0071823
wikiData Q104907923