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Asparagoside H

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 7cf8ca6d-13a4-448a-968e-88761c5e3714
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI InChI=1S/C56H94O28/c1-21(19-74-49-42(69)38(65)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-53-45(72)48(83-51-43(70)39(66)37(64)31(16-58)78-51)47(33(18-60)80-53)82-52-44(71)40(67)46(32(17-59)79-52)81-50-41(68)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3
InChI Key SXCDJKBVZMMBQG-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94O28
Molecular Weight 1215.30 g/mol
Exact Mass 1214.59316234 g/mol
Topological Polar Surface Area (TPSA) 445.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -5.49
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 18

Synonyms

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60267-28-9
DTXSID201099228
beta-D-Glucopyranoside, (3-beta,5-beta,22-alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-4))-
(3beta,5beta,22alpha,25S)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-beta-D-glucopyranosyl-(1-->3)-O-[O-beta-D-xylopyranosyl-(1-->4)-beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranoside

2D Structure

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2D Structure of Asparagoside H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.7984 79.84%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.6460 64.60%
CYP3A4 substrate + 0.7543 75.43%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6552 65.52%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8068 80.68%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9033 90.33%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9516 95.16%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8576 85.76%
Androgen receptor binding + 0.6697 66.97%
Thyroid receptor binding + 0.5378 53.78%
Glucocorticoid receptor binding + 0.6469 64.69%
Aromatase binding + 0.6553 65.53%
PPAR gamma + 0.7767 77.67%
Honey bee toxicity - 0.5705 57.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7523 75.23%

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 98.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.54% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.13% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 94.48% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.89% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.68% 97.29%
CHEMBL4302 P08183 P-glycoprotein 1 93.20% 92.98%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.49% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.30% 97.25%
CHEMBL233 P35372 Mu opioid receptor 92.24% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.81% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 91.54% 98.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.50% 96.21%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.30% 89.05%
CHEMBL4581 P52732 Kinesin-like protein 1 90.93% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.82% 95.36%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.69% 98.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.07% 96.77%
CHEMBL206 P03372 Estrogen receptor alpha 88.76% 97.64%
CHEMBL204 P00734 Thrombin 88.63% 96.01%
CHEMBL2996 Q05655 Protein kinase C delta 88.29% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.57% 95.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.68% 97.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.53% 96.47%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.24% 87.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.11% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.80% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.44% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.30% 98.46%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.06% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.86% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.60% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.18% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.15% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 81.92% 92.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.57% 91.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.43% 97.50%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.41% 96.67%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.39% 92.78%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.34% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.29% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.67% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.58% 91.03%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.51% 80.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.40% 96.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.08% 97.31%

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.
Asparagus officinalis

Cross-Links

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PubChem 3042723
LOTUS LTS0021224
wikiData Q105263037