PlantaeDB Logo
Login Sign-up

Albinoside I

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

Top
Internal ID e3c452f5-6afe-449c-838e-6d49be0a9844
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1S,3R,4S,5S,6R,8R,10S,22R,23R,24R,25S,27S,29R,30S,31S,32R,34R,37R,38S,39S,40R)-40-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5,23,30,31,38,39-heptahydroxy-6,25,32-trimethyl-20-oxo-10-propyl-2,7,9,21,26,28,33,35,41-nonaoxapentacyclo[35.3.1.03,8.022,27.029,34]hentetracontan-24-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H86O26/c1-9-17-28-18-15-13-11-10-12-14-16-19-30(54)73-45-39(63)41(74-46(64)21(2)22(3)52)26(7)69-50(45)76-42-34(58)31(55)23(4)66-48(42)65-20-29-33(57)36(60)44(75-47-38(62)37(61)40(25(6)68-47)70-27(8)53)51(72-29)77-43-35(59)32(56)24(5)67-49(43)71-28/h21-26,28-29,31-45,47-52,55-63H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,28+,29-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,47+,48-,49+,50+,51+/m1/s1
InChI Key IZXAJJIHCIQBDV-QZAYOBNPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C51H86O26
Molecular Weight 1115.20 g/mol
Exact Mass 1114.54073284 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.41
H-Bond Acceptor 26
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

Top
CHEMBL2146618

2D Structure

Top
2D Structure of Albinoside I

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5691 56.91%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8750 87.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8341 83.41%
OATP1B3 inhibitior + 0.8334 83.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9087 90.87%
P-glycoprotein inhibitior + 0.7334 73.34%
P-glycoprotein substrate + 0.7113 71.13%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.8135 81.35%
CYP2C9 inhibition - 0.8800 88.00%
CYP2C19 inhibition - 0.8143 81.43%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.8181 81.81%
CYP2C8 inhibition + 0.5903 59.03%
CYP inhibitory promiscuity - 0.9699 96.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6937 69.37%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.8207 82.07%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7079 70.79%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5092 50.92%
skin sensitisation - 0.9406 94.06%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9275 92.75%
Acute Oral Toxicity (c) III 0.6196 61.96%
Estrogen receptor binding + 0.8280 82.80%
Androgen receptor binding - 0.4935 49.35%
Thyroid receptor binding - 0.5075 50.75%
Glucocorticoid receptor binding + 0.7200 72.00%
Aromatase binding + 0.6095 60.95%
PPAR gamma + 0.7571 75.71%
Honey bee toxicity - 0.7100 71.00%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9349 93.49%

Targets

Top

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 98.73% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.88% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.56% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.50% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 93.02% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.73% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.61% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.57% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.50% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.19% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.01% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 88.72% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.46% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.61% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.73% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.25% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.63% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.39% 97.47%
CHEMBL5255 O00206 Toll-like receptor 4 83.56% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.26% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.57% 90.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.56% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.19% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.73% 96.90%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.58% 85.14%
CHEMBL4072 P07858 Cathepsin B 80.77% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%

Plants that contains it

Top
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

Top
PubChem 71452845
LOTUS LTS0241694
wikiData Q105123564