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Albinoside 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 b6c330dd-bffd-466d-91c3-74bb10636790
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1R,3S,5R,6R,7S,9S,11S,12S,13R,25S,27R,29R,30S,31S,32R,34S,36S,37R,38R,39R,40R)-12,30,31,37,39-pentahydroxy-5,11,29,36-tetramethyl-38-[(E)-2-methylbut-2-enoyl]oxy-15-oxo-25-propyl-40-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.13,7.19,13.027,32]tetracontan-6-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2O)OC3C(C(OC(C3OC4C(C(C(C(O4)C)O)O)O)OC5C(OC(C(C5O)OC(=O)C(=CC)C)OC6C(C(C(OC6O1)C)O)O)C)C)OC(=O)C(=CC)C)C)O
SMILES (Isomeric) CCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@H]5[C@@H](O[C@H]([C@@H]([C@@H]5O)OC(=O)/C(=C/C)/C)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)C)O)O)C)C)OC(=O)/C(=C/C)/C)C)O
InChI InChI=1S/C54H88O24/c1-11-21-31-22-19-17-15-14-16-18-20-23-32(55)72-43-35(58)28(8)67-51(40(43)63)77-46-42(73-48(64)24(4)12-2)30(10)70-54(47(46)78-50-38(61)36(59)33(56)26(6)66-50)75-41-29(9)69-53(45(39(41)62)74-49(65)25(5)13-3)76-44-37(60)34(57)27(7)68-52(44)71-31/h12-13,26-31,33-47,50-54,56-63H,11,14-23H2,1-10H3/b24-12+,25-13+/t26-,27+,28-,29-,30+,31-,33-,34+,35-,36+,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+,50-,51-,52-,53-,54-/m0/s1
InChI Key ABOXHMBRQLJXDS-QFONWEIGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H88O24
Molecular Weight 1121.30 g/mol
Exact Mass 1120.56655367 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 24
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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CHEMBL2146619

2D Structure

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2D Structure of Albinoside II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6131 61.31%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7273 72.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.8705 87.05%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9528 95.28%
P-glycoprotein inhibitior + 0.7322 73.22%
P-glycoprotein substrate + 0.6738 67.38%
CYP3A4 substrate + 0.6943 69.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.6905 69.05%
CYP2C9 inhibition - 0.8986 89.86%
CYP2C19 inhibition - 0.7742 77.42%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.9101 91.01%
CYP2C8 inhibition + 0.5211 52.11%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6160 61.60%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.6676 66.76%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7031 70.31%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6183 61.83%
skin sensitisation - 0.8353 83.53%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8554 85.54%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.8248 82.48%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5826 58.26%
Glucocorticoid receptor binding + 0.7276 72.76%
Aromatase binding + 0.6027 60.27%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.7079 70.79%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9701 97.01%

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
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.79% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.15% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.44% 96.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.97% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.96% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.01% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.61% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.36% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 86.35% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 85.99% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.94% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.86% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.48% 99.17%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.48% 94.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.33% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 82.08% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.96% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.18% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.05% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 80.39% 92.50%

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.
Ipomoea alba

Cross-Links

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PubChem 71449227
LOTUS LTS0016115
wikiData Q104908738