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Julibroside II

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 4effd310-55d7-4e9f-ab5c-ea714a74ff5c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[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,6bR,10S,12aR)-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[5-[(2E,6S)-2,6-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-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(C)C(=O)OC3CC4(C(CC3(C)C)C5CCC6C7(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) CC1C(C(C(C(O1)O[C@@](C)(CC/C=C(\C)/C(=O)OC2C(OC(C(C2O)O)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(C4CC3(C)C)CCC6[C@]5(CCC7[C@@]6(CC[C@@H](C7(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)C)O)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
InChI InChI=1S/C102H164O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)133-90)29-21-23-41(4)84(129)143-78-44(7)136-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)62(112)50(36-104)139-93)147-89-77(127)80(145-88-74(124)66(116)61(111)49(35-103)137-88)79(45(8)135-89)144-87-72(122)63(113)51(37-105)138-87)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-86-73(123)67(117)64(114)52(140-86)39-132-92-81(68(118)59(109)43(6)134-92)146-85-71(121)60(110)48(106)38-131-85/h18-19,22-23,42-82,85-93,103-127H,1-2,20-21,24-39H2,3-17H3/b40-22+,41-23+/t42?,43?,44?,45?,46?,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 KSJRKVPYZNVROG-LNKJTTDOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C102H164O48
Molecular Weight 2158.40 g/mol
Exact Mass 2158.0425618 g/mol
Topological Polar Surface Area (TPSA) 742.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -5.08
H-Bond Acceptor 48
H-Bond Donor 25
Rotatable Bonds 34

Synonyms

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NSC722902
NSC-722902

2D Structure

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2D Structure of Julibroside II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7725 77.25%
Caco-2 - 0.8561 85.61%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8234 82.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7777 77.77%
OATP1B3 inhibitior + 0.8709 87.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9572 95.72%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.7592 75.92%
CYP3A4 substrate + 0.7631 76.31%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.7760 77.60%
CYP2C9 inhibition - 0.8148 81.48%
CYP2C19 inhibition - 0.8933 89.33%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.9028 90.28%
CYP2C8 inhibition + 0.8285 82.85%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5711 57.11%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8954 89.54%
Skin irritation + 0.5086 50.86%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7303 73.03%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5798 57.98%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9551 95.51%
Acute Oral Toxicity (c) III 0.4931 49.31%
Estrogen receptor binding - 0.5539 55.39%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.8011 80.11%
Glucocorticoid receptor binding + 0.8451 84.51%
Aromatase binding + 0.7959 79.59%
PPAR gamma + 0.8019 80.19%
Honey bee toxicity - 0.5782 57.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9823 98.23%

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 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.08% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.15% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 93.95% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.90% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.90% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL233 P35372 Mu opioid receptor 91.44% 97.93%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.35% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.64% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.52% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.36% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.06% 93.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.00% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.18% 92.88%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.14% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.00% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.39% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.63% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.31% 95.71%
CHEMBL5028 O14672 ADAM10 85.29% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.17% 97.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.63% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 84.39% 92.50%
CHEMBL325 Q13547 Histone deacetylase 1 84.27% 95.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.14% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.80% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.01% 97.14%
CHEMBL1871 P10275 Androgen Receptor 82.26% 96.43%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 81.90% 97.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.79% 94.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.60% 100.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.33% 85.83%
CHEMBL1937 Q92769 Histone deacetylase 2 81.11% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.07% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 80.83% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.83% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.70% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.63% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.50% 97.29%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.32% 86.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.20% 92.62%

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 5352114
NPASS NPC45485
LOTUS LTS0193140
wikiData Q105145445