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Stellatoside C

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 c2861406-e305-46bc-916f-ac1c0d72823a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-3-hydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-22-oxo-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7C8C(C9CC8(CCC7(C6(CCC5C4(C)C)C)C)C(=O)O9)C(C)(C)O)C)C(=O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@H]7[C@H]8[C@@H]([C@@H]9C[C@@]8(CC[C@]7([C@@]6(CC[C@H]5C4(C)C)C)C)C(=O)O9)C(C)(C)O)C)C(=O)O)O)O)O)O
InChI InChI=1S/C48H76O18/c1-19-28(49)30(51)32(53)39(60-19)64-35-34(55)36(38(56)57)65-41(37(35)66-40-33(54)31(52)29(50)20(2)61-40)63-25-13-14-45(7)23(43(25,3)4)12-15-47(9)24(45)11-10-21-26-27(44(5,6)59)22-18-48(26,42(58)62-22)17-16-46(21,47)8/h19-37,39-41,49-55,59H,10-18H2,1-9H3,(H,56,57)/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,39-,40-,41+,45-,46+,47+,48+/m0/s1
InChI Key ICJBPRUJVYMYLV-SFGODBEGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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CHEMBL2047214

2D Structure

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2D Structure of Stellatoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6709 67.09%
Caco-2 - 0.8893 88.93%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7970 79.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7590 75.90%
P-glycoprotein substrate - 0.5587 55.87%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8824 88.24%
CYP3A4 inhibition - 0.8342 83.42%
CYP2C9 inhibition - 0.9075 90.75%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.7186 71.86%
CYP inhibitory promiscuity - 0.9662 96.62%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5979 59.79%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.5919 59.19%
Skin corrosion - 0.8517 85.17%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8521 85.21%
Acute Oral Toxicity (c) III 0.4002 40.02%
Estrogen receptor binding + 0.7789 77.89%
Androgen receptor binding + 0.7384 73.84%
Thyroid receptor binding - 0.6005 60.05%
Glucocorticoid receptor binding + 0.7302 73.02%
Aromatase binding + 0.6819 68.19%
PPAR gamma + 0.7836 78.36%
Honey bee toxicity - 0.6548 65.48%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9650 96.50%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.93% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.73% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.73% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.86% 93.04%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.68% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.05% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.10% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.94% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.90% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.38% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.11% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.09% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.99% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.28% 99.17%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 81.85% 91.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.29% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 81.11% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.55% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.11% 97.25%

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.
Arundo donax

Cross-Links

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PubChem 70694565
NPASS NPC179429