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Julibroside J8

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 1678210f-0caf-48d9-b492-70560f62f88a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5R,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,5R,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,4S,5R,6R)-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]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4S,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-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) CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2C(OC(C(C2O)O)OC(C)(CCC=C(CO)C(=O)OC3CC4(C(CC3(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
InChI InChI=1S/C102H162O49/c1-17-97(12,150-90-75(126)65(116)58(109)41(4)134-90)27-19-21-40(3)83(129)144-78-43(6)137-91(76(127)70(78)121)151-98(13,18-2)28-20-22-45(34-103)84(130)142-57-33-102(94(131)149-93-82(69(120)62(113)50(36-105)140-93)148-89-77(128)80(146-88-74(125)66(117)61(112)49(35-104)138-88)79(44(7)136-89)145-87-72(123)63(114)51(37-106)139-87)47(31-95(57,8)9)46-23-24-54-99(14)29-26-56(96(10,11)53(99)25-30-100(54,15)101(46,16)32-55(102)108)143-86-73(124)67(118)64(115)52(141-86)39-133-92-81(68(119)59(110)42(5)135-92)147-85-71(122)60(111)48(107)38-132-85/h17-18,21-23,41-44,47-82,85-93,103-128H,1-2,19-20,24-39H2,3-16H3/b40-21+,45-22+/t41-,42-,43-,44+,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+,80+,81-,82-,85+,86+,87+,88+,89+,90+,91+,92-,93+,97-,98-,99+,100-,101-,102-/m1/s1
InChI Key AVFIOHQNHJBEIA-JRCRBRSVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C102H162O49
Molecular Weight 2172.30 g/mol
Exact Mass 2172.0218263 g/mol
Topological Polar Surface Area (TPSA) 762.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -6.18
H-Bond Acceptor 49
H-Bond Donor 26
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Julibroside J8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8249 82.49%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7328 73.28%
OATP1B3 inhibitior + 0.8176 81.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9625 96.25%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.7758 77.58%
CYP3A4 substrate + 0.7613 76.13%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.7537 75.37%
CYP2C9 inhibition - 0.8161 81.61%
CYP2C19 inhibition - 0.9031 90.31%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9015 90.15%
CYP2C8 inhibition + 0.8442 84.42%
CYP inhibitory promiscuity - 0.9487 94.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5007 50.07%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8954 89.54%
Skin irritation + 0.5192 51.92%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7320 73.20%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8884 88.84%
Acute Oral Toxicity (c) III 0.6807 68.07%
Estrogen receptor binding - 0.5612 56.12%
Androgen receptor binding + 0.7707 77.07%
Thyroid receptor binding + 0.8013 80.13%
Glucocorticoid receptor binding + 0.8461 84.61%
Aromatase binding + 0.8060 80.60%
PPAR gamma + 0.7967 79.67%
Honey bee toxicity - 0.5885 58.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9841 98.41%

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 99.63% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.67% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.38% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.25% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.14% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 92.91% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.04% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.85% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.50% 98.95%
CHEMBL325 Q13547 Histone deacetylase 1 89.11% 95.92%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.72% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 87.66% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL5028 O14672 ADAM10 87.40% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.90% 96.90%
CHEMBL233 P35372 Mu opioid receptor 86.47% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.42% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.03% 96.43%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.81% 85.31%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.43% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.37% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 83.31% 92.50%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.35% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.94% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.70% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.10% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.99% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.85% 93.00%

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.
Albizia julibrissin

Cross-Links

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PubChem 162858478
LOTUS LTS0040571
wikiData Q104919429