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26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside

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 fec637a0-32ab-4b19-8832-6792c86df9c7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(3S,5R)-3-methoxy-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H88O23/c1-8-28-32(69-23(3)31(67-7)15-22(2)21-68-48-43(64)41(62)37(58)33(18-54)72-48)17-30-27-10-9-25-16-26(11-13-52(25,5)29(27)12-14-53(28,30)6)71-51-47(76-49-44(65)40(61)36(57)24(4)70-49)46(39(60)35(20-56)74-51)75-50-45(66)42(63)38(59)34(19-55)73-50/h9,22,24,26-51,54-66H,3,8,10-21H2,1-2,4-7H3/t22-,24?,26+,27-,28+,29+,30+,31+,32+,33?,34?,35?,36+,37-,38-,39-,40?,41+,42+,43?,44+,45?,46+,47?,48-,49+,50+,51-,52+,53-/m1/s1
InChI Key MBEWFQBRZYAFPE-YLHQKFOPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H88O23
Molecular Weight 1093.20 g/mol
Exact Mass 1092.57163905 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.80
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 19

Synonyms

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SCHEMBL29839282
LMST01070006

2D Structure

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2D Structure of 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23(S)-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7423 74.23%
Caco-2 - 0.8810 88.10%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6244 62.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8603 86.03%
OATP1B3 inhibitior + 0.8694 86.94%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8790 87.90%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.7302 73.02%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8356 83.56%
CYP3A4 inhibition - 0.9109 91.09%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.8437 84.37%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.8815 88.15%
CYP2C8 inhibition + 0.7729 77.29%
CYP inhibitory promiscuity - 0.8686 86.86%
UGT catelyzed - 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6215 62.15%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.5983 59.83%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.8719 87.19%
Human Ether-a-go-go-Related Gene inhibition + 0.8558 85.58%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9036 90.36%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9515 95.15%
Acute Oral Toxicity (c) III 0.4987 49.87%
Estrogen receptor binding + 0.8576 85.76%
Androgen receptor binding + 0.7390 73.90%
Thyroid receptor binding + 0.5711 57.11%
Glucocorticoid receptor binding + 0.6999 69.99%
Aromatase binding + 0.6885 68.85%
PPAR gamma + 0.7882 78.82%
Honey bee toxicity - 0.6014 60.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9551 95.51%

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 99.44% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 99.18% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.89% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.40% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.41% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.51% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 88.89% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.13% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.82% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 87.53% 98.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.43% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.00% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.95% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.92% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.75% 94.08%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.88% 94.97%
CHEMBL1937 Q92769 Histone deacetylase 2 84.52% 94.75%
CHEMBL206 P03372 Estrogen receptor alpha 84.48% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.24% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.56% 92.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.08% 92.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.83% 94.00%

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.
Dioscorea septemloba

Cross-Links

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PubChem 52931423
NPASS NPC222718