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Sutherlandioside B

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 0e64d560-53e6-45e7-9189-9ba5190b07eb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3S,6R,8S,10S,11S,12S,15R,16R)-6,10-dihydroxy-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]octadecan-4-one
SMILES (Canonical) CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2CCC3(C2(CCC45C3C(CC6C4(C5)C(=O)CC(C6(C)C)O)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[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)C(=O)C[C@H](C6(C)C)O)O)C)C
InChI InChI=1S/C36H60O10/c1-18(8-9-23(39)32(4,5)46-30-28(44)27(43)26(42)21(16-37)45-30)19-10-11-34(7)29-20(38)14-22-31(2,3)24(40)15-25(41)36(22)17-35(29,36)13-12-33(19,34)6/h18-24,26-30,37-40,42-44H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,24-,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1
InChI Key TZQVQOSZDDCXGL-BRSOWDSUSA-N
Popularity 2 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) 177.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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CHEMBL450215

2D Structure

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2D Structure of Sutherlandioside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7501 75.01%
Caco-2 - 0.8511 85.11%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7196 71.96%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8169 81.69%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7542 75.42%
BSEP inhibitior - 0.7690 76.90%
P-glycoprotein inhibitior + 0.7316 73.16%
P-glycoprotein substrate + 0.5531 55.31%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.8358 83.58%
CYP2C9 inhibition - 0.6864 68.64%
CYP2C19 inhibition - 0.8410 84.10%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.8117 81.17%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9532 95.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7500 75.00%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.6526 65.26%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6485 64.85%
Human Ether-a-go-go-Related Gene inhibition + 0.7485 74.85%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9082 90.82%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6349 63.49%
Acute Oral Toxicity (c) I 0.3723 37.23%
Estrogen receptor binding + 0.6068 60.68%
Androgen receptor binding + 0.7860 78.60%
Thyroid receptor binding - 0.5605 56.05%
Glucocorticoid receptor binding + 0.6421 64.21%
Aromatase binding + 0.6885 68.85%
PPAR gamma + 0.6318 63.18%
Honey bee toxicity - 0.6944 69.44%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8992 89.92%

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 98.94% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.12% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.61% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.04% 97.79%
CHEMBL220 P22303 Acetylcholinesterase 92.97% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.50% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.90% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 88.21% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.92% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.85% 93.04%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.81% 90.08%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.79% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.96% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.93% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.78% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 85.50% 98.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.01% 96.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.90% 91.24%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.44% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.10% 97.14%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.61% 90.24%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.54% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.97% 93.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.65% 82.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.15% 94.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.82% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.55% 100.00%

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 25137458
NPASS NPC18116
LOTUS LTS0268736
wikiData Q105268347