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Aspecioside

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 90117920-5589-4180-8010-fa8f7583d6e3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CC4C5(C3CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
InChI InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1
InChI Key BEDAFJYDKDOALK-FHLCUQDTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H42O10
Molecular Weight 550.60 g/mol
Exact Mass 550.27779753 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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101915-75-7
C08850
AC1L9BRE
CHEBI:2878
DTXSID40331643
Q27105857
3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

2D Structure

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2D Structure of Aspecioside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9198 91.98%
Caco-2 - 0.8404 84.04%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7666 76.66%
OATP2B1 inhibitior - 0.5992 59.92%
OATP1B1 inhibitior + 0.9208 92.08%
OATP1B3 inhibitior + 0.9607 96.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7098 70.98%
P-glycoprotein inhibitior - 0.4876 48.76%
P-glycoprotein substrate + 0.6833 68.33%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8918 89.18%
CYP3A4 inhibition - 0.8514 85.14%
CYP2C9 inhibition - 0.8133 81.33%
CYP2C19 inhibition - 0.8756 87.56%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.8691 86.91%
CYP2C8 inhibition - 0.7350 73.50%
CYP inhibitory promiscuity - 0.9269 92.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6052 60.52%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.5592 55.92%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.5742 57.42%
Human Ether-a-go-go-Related Gene inhibition + 0.7992 79.92%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6465 64.65%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7029 70.29%
Acute Oral Toxicity (c) I 0.6708 67.08%
Estrogen receptor binding + 0.7281 72.81%
Androgen receptor binding + 0.7403 74.03%
Thyroid receptor binding - 0.5852 58.52%
Glucocorticoid receptor binding + 0.6326 63.26%
Aromatase binding + 0.7000 70.00%
PPAR gamma + 0.5810 58.10%
Honey bee toxicity - 0.7305 73.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9778 97.78%

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 96.70% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.28% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.86% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.49% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.10% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.59% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.46% 96.77%
CHEMBL2581 P07339 Cathepsin D 90.88% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.73% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.37% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.11% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.91% 82.69%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.21% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.99% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.30% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.90% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.94% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.28% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.29% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.11% 81.11%

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.
Asclepias speciosa

Cross-Links

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PubChem 441845
NPASS NPC280682
LOTUS LTS0081850
wikiData Q27105857