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Sutherlandioside A

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 c5a0c377-9881-4987-963f-68c7b72817c5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H60O10/c1-18(8-9-24(38)33(4,5)46-31-30(43)29(42)28(41)22(17-37)44-31)20-11-13-35(7)27-19(10-12-34(20,35)6)16-36-23(14-21(27)45-36)32(2,3)25(39)15-26(36)40/h10,18,20-31,37-43H,8-9,11-17H2,1-7H3/t18-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,34-,35+,36+/m1/s1
InChI Key IJIRIYRJOZNSDB-BFVISSDDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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(2S,3R,4S,5S,6R)-2-((3S,6R)-6-((1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo(10.6.1.01,14.03,11.06,10)nonadec-3-en-7-yl)-3-hydroxy-2-methylheptan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
RefChem:186851
1055329-46-8
CHEMBL454699

2D Structure

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2D Structure of Sutherlandioside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8612 86.12%
Caco-2 - 0.8499 84.99%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7570 75.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior + 0.8737 87.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.8234 82.34%
P-glycoprotein inhibitior + 0.6998 69.98%
P-glycoprotein substrate + 0.5277 52.77%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.8843 88.43%
CYP2C9 inhibition - 0.7664 76.64%
CYP2C19 inhibition - 0.8895 88.95%
CYP2D6 inhibition - 0.9273 92.73%
CYP1A2 inhibition - 0.8667 86.67%
CYP2C8 inhibition + 0.6752 67.52%
CYP inhibitory promiscuity - 0.8955 89.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5481 54.81%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.5373 53.73%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7014 70.14%
Human Ether-a-go-go-Related Gene inhibition + 0.7224 72.24%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5552 55.52%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6510 65.10%
Acute Oral Toxicity (c) III 0.5359 53.59%
Estrogen receptor binding + 0.6188 61.88%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding - 0.5485 54.85%
Glucocorticoid receptor binding + 0.5739 57.39%
Aromatase binding + 0.6465 64.65%
PPAR gamma + 0.6386 63.86%
Honey bee toxicity - 0.6272 62.72%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9560 95.60%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.13% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.01% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 94.40% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.01% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.51% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.19% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.92% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.79% 97.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.64% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.45% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.00% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.93% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.11% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 86.84% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.52% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.87% 98.05%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.68% 94.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.42% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.20% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.90% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.87% 90.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.50% 91.07%
CHEMBL1977 P11473 Vitamin D receptor 83.12% 99.43%
CHEMBL1937 Q92769 Histone deacetylase 2 81.85% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.61% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.50% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.36% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 80.16% 83.82%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.01% 92.78%

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 25137460
NPASS NPC176726
LOTUS LTS0163228
wikiData Q105113961