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Sarasinoside H1

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 18c48124-f49f-4420-8694-1a379e9d9836
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-6-[[(3S,5S,9S,10S,13R,15R,17R)-9,15-dihydroxy-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]-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H100N2O28/c1-24(2)16-28(70)17-25(3)30-18-31(71)39-29-10-11-37-59(6,7)38(12-13-61(37,9)62(29,82)15-14-60(30,39)8)90-58-52(46(76)36(23-84-58)89-54-40(63-26(4)68)47(77)42(72)32(19-65)85-54)91-55-41(64-27(5)69)48(78)45(75)35(88-55)22-83-57-53(50(80)44(74)34(21-67)87-57)92-56-51(81)49(79)43(73)33(20-66)86-56/h16,25,30-38,40-58,65-67,71-82H,10-15,17-23H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31-,32-,33-,34-,35-,36-,37+,38+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,60-,61+,62-/m1/s1
InChI Key OEPGRJDXAHGOQQ-JJMJHMSZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100N2O28
Molecular Weight 1321.50 g/mol
Exact Mass 1320.64626054 g/mol
Topological Polar Surface Area (TPSA) 471.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -4.60
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 20

Synonyms

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CHEMBL508003
Sarasinoside H1/I1/O/P/Q/R

2D Structure

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2D Structure of Sarasinoside H1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5507 55.07%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7575 75.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7695 76.95%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9500 95.00%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.9336 93.36%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.7073 70.73%
CYP3A4 substrate + 0.7457 74.57%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.8849 88.49%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.8944 89.44%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.9094 90.94%
CYP2C8 inhibition + 0.7922 79.22%
CYP inhibitory promiscuity - 0.8574 85.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5183 51.83%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.7077 70.77%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7796 77.96%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6403 64.03%
skin sensitisation - 0.8566 85.66%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6695 66.95%
Estrogen receptor binding + 0.7055 70.55%
Androgen receptor binding + 0.7667 76.67%
Thyroid receptor binding + 0.6581 65.81%
Glucocorticoid receptor binding + 0.7903 79.03%
Aromatase binding + 0.6618 66.18%
PPAR gamma + 0.8164 81.64%
Honey bee toxicity - 0.6047 60.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9309 93.09%

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 99.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.77% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.26% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.05% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 92.11% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.97% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.95% 95.50%
CHEMBL2581 P07339 Cathepsin D 91.69% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.45% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.40% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.16% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.94% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.75% 99.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.23% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL5028 O14672 ADAM10 87.20% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.89% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.55% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.44% 95.71%
CHEMBL259 P32245 Melanocortin receptor 4 85.24% 95.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.11% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.74% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.51% 97.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.49% 91.03%
CHEMBL5255 O00206 Toll-like receptor 4 83.53% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.01% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.94% 89.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.71% 99.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.45% 89.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.32% 95.58%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.06% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.81% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.78% 95.89%
CHEMBL5957 P21589 5'-nucleotidase 80.59% 97.78%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.21% 96.33%

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 21606558
LOTUS LTS0205749
wikiData Q105190444