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Sarasinoside H2

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 7b64d519-68b9-42d1-be03-c38215e7c068
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name N-[(2S,3R,4R,5R,6R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(3S,5S,9S,10S,13R,15R,17R)-9-hydroxy-15-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H102N2O28/c1-25(2)17-29(71)18-26(3)31-19-32(83-10)40-30-11-12-38-60(6,7)39(13-14-62(38,9)63(30,82)16-15-61(31,40)8)91-59-53(47(76)37(24-85-59)90-55-41(64-27(4)69)48(77)43(72)33(20-66)86-55)92-56-42(65-28(5)70)49(78)46(75)36(89-56)23-84-58-54(51(80)45(74)35(22-68)88-58)93-57-52(81)50(79)44(73)34(21-67)87-57/h17,26,31-39,41-59,66-68,72-82H,11-16,18-24H2,1-10H3,(H,64,69)(H,65,70)/t26-,31-,32-,33-,34-,35-,36-,37-,38+,39+,41-,42-,43+,44-,45-,46-,47+,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58-,59+,61-,62+,63-/m1/s1
InChI Key DOGGFOAHICNYOW-UREBYNFTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102N2O28
Molecular Weight 1335.50 g/mol
Exact Mass 1334.66191060 g/mol
Topological Polar Surface Area (TPSA) 460.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -3.94
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 21

Synonyms

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RefChem:181315
287977-01-9
N-((2S,3R,4R,5R,6R)-2-((3R,4S,5R,6S)-5-((2S,3R,4R,5S,6R)-3-acetamido-6-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxymethyl)-4,5-dihydroxyoxan-2-yl)oxy-4-hydroxy-6-(((3S,5S,9S,10S,13R,15R,17R)-9-hydroxy-15-methoxy-4,4,10,13-tetramethyl-17-((2R)-6-methyl-4-oxohept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide
N-[(2S,3R,4R,5R,6R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(3S,5S,9S,10S,13R,15R,17R)-9-hydroxy-15-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CHEMBL525032

2D Structure

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2D Structure of Sarasinoside H2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4941 49.41%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7253 72.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7643 76.43%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9300 93.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9437 94.37%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.7330 73.30%
CYP3A4 substrate + 0.7494 74.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8920 89.20%
CYP3A4 inhibition - 0.8878 88.78%
CYP2C9 inhibition - 0.8691 86.91%
CYP2C19 inhibition - 0.8840 88.40%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.8977 89.77%
CYP2C8 inhibition + 0.7969 79.69%
CYP inhibitory promiscuity - 0.8898 88.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5166 51.66%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7182 71.82%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7750 77.50%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6653 66.53%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5189 51.89%
Acute Oral Toxicity (c) III 0.6503 65.03%
Estrogen receptor binding + 0.7030 70.30%
Androgen receptor binding + 0.7700 77.00%
Thyroid receptor binding + 0.6601 66.01%
Glucocorticoid receptor binding + 0.7946 79.46%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.8254 82.54%
Honey bee toxicity - 0.5931 59.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8816 88.16%

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 99.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.92% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.36% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.66% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.70% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.02% 94.33%
CHEMBL2581 P07339 Cathepsin D 91.70% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.67% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.85% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.33% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.30% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.17% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.17% 99.17%
CHEMBL5028 O14672 ADAM10 87.80% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.17% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 85.97% 92.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.94% 95.71%
CHEMBL259 P32245 Melanocortin receptor 4 85.82% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.78% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.52% 97.28%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.49% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.46% 95.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.23% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.71% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.59% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.00% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.57% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.52% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.48% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.70% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.39% 96.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.34% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.60% 98.75%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.36% 99.00%
CHEMBL5957 P21589 5'-nucleotidase 81.13% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.04% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.97% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21606559
LOTUS LTS0235096
wikiData Q104985969