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Sutherlandioside 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 4e56b2d9-af8a-4c6e-b698-b7aa9c1acb88
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1R,3S,6R,8S,11S,12S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,18-dione
SMILES (Canonical) CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2CCC3(C2(CC(=O)C45C3CCC6C4(C5)C(=O)CC(C6(C)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C(=O)C[C@H](C6(C)C)O)C)C
InChI InChI=1S/C36H58O10/c1-18(8-11-23(38)32(4,5)46-30-29(44)28(43)27(42)20(16-37)45-30)19-12-13-33(6)22-10-9-21-31(2,3)24(39)14-25(40)35(21)17-36(22,35)26(41)15-34(19,33)7/h18-24,27-30,37-39,42-44H,8-17H2,1-7H3/t18-,19-,20-,21+,22+,23+,24-,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1
InChI Key SVWHPFGWCGIUTH-SBIZFOGGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H58O10
Molecular Weight 650.80 g/mol
Exact Mass 650.40299804 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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CHEMBL499425

2D Structure

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2D Structure of Sutherlandioside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7066 70.66%
Caco-2 - 0.8507 85.07%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7531 75.31%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9220 92.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7292 72.92%
BSEP inhibitior - 0.8671 86.71%
P-glycoprotein inhibitior + 0.7213 72.13%
P-glycoprotein substrate - 0.5342 53.42%
CYP3A4 substrate + 0.7094 70.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.7284 72.84%
CYP2C9 inhibition - 0.6867 68.67%
CYP2C19 inhibition - 0.8601 86.01%
CYP2D6 inhibition - 0.9563 95.63%
CYP1A2 inhibition - 0.8413 84.13%
CYP2C8 inhibition + 0.4653 46.53%
CYP inhibitory promiscuity - 0.9627 96.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7548 75.48%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.6541 65.41%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6819 68.19%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5098 50.98%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6064 60.64%
Acute Oral Toxicity (c) III 0.3938 39.38%
Estrogen receptor binding + 0.6036 60.36%
Androgen receptor binding + 0.7804 78.04%
Thyroid receptor binding - 0.5680 56.80%
Glucocorticoid receptor binding + 0.6483 64.83%
Aromatase binding + 0.6894 68.94%
PPAR gamma + 0.6302 63.02%
Honey bee toxicity - 0.6803 68.03%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9285 92.85%

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
CHEMBL2581 P07339 Cathepsin D 98.73% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 98.44% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.85% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.74% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 92.86% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.14% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.55% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.72% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 88.90% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.97% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.46% 90.08%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.23% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.37% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.01% 90.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.75% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.42% 93.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.22% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.19% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.60% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.21% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 83.09% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.01% 96.47%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.00% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.90% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 82.57% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.51% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.31% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.09% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.85% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.34% 82.50%

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.
Lessertia frutescens

Cross-Links

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PubChem 25137617
NPASS NPC50564
LOTUS LTS0210600
wikiData Q105262488