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Stemodinoside 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 68d0a97f-c828-4177-b264-97083f216ab7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44O7/c1-23(2)11-16(28)12-24(3)18(23)6-5-14-9-15-10-26(14,24)8-7-25(15,4)33-22-21(31)20(30)19(29)17(13-27)32-22/h14-22,27-31H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,22-,24-,25-,26+/m0/s1
InChI Key ZMCHBXFQGYGBOK-PRKLWXFASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44O7
Molecular Weight 468.60 g/mol
Exact Mass 468.30870374 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo(10.3.1.01,10.02,7)hexadecanyl)oxy)oxane-3,4,5-triol
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxane-3,4,5-triol
RefChem:185499
CHEMBL516689

2D Structure

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2D Structure of Stemodinoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6581 65.81%
Caco-2 - 0.7961 79.61%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6136 61.36%
OATP2B1 inhibitior - 0.5803 58.03%
OATP1B1 inhibitior + 0.8783 87.83%
OATP1B3 inhibitior + 0.9115 91.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7292 72.92%
BSEP inhibitior - 0.9047 90.47%
P-glycoprotein inhibitior - 0.6849 68.49%
P-glycoprotein substrate - 0.7419 74.19%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8205 82.05%
CYP3A4 inhibition - 0.9049 90.49%
CYP2C9 inhibition - 0.7913 79.13%
CYP2C19 inhibition - 0.8477 84.77%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.8360 83.60%
CYP2C8 inhibition - 0.5810 58.10%
CYP inhibitory promiscuity - 0.9567 95.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7453 74.53%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9371 93.71%
Skin irritation - 0.6706 67.06%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6549 65.49%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7199 71.99%
skin sensitisation - 0.9194 91.94%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8746 87.46%
Acute Oral Toxicity (c) I 0.4310 43.10%
Estrogen receptor binding + 0.6284 62.84%
Androgen receptor binding + 0.6175 61.75%
Thyroid receptor binding + 0.6145 61.45%
Glucocorticoid receptor binding + 0.5775 57.75%
Aromatase binding + 0.7112 71.12%
PPAR gamma + 0.5247 52.47%
Honey bee toxicity - 0.6943 69.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6146 61.46%
Fish aquatic toxicity + 0.8578 85.78%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.88% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.75% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.21% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.39% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.26% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.55% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.31% 94.75%
CHEMBL259 P32245 Melanocortin receptor 4 84.29% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.27% 92.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.85% 92.86%
CHEMBL233 P35372 Mu opioid receptor 83.06% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.41% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.19% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 81.46% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.16% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.98% 96.21%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 80.96% 91.83%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.66% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 80.35% 92.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.32% 94.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.24% 96.38%

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.
Stemodia maritima

Cross-Links

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PubChem 44576035
LOTUS LTS0242145
wikiData Q105379345