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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,16S,18S)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 2a56b073-bc1f-4818-8fa9-fbcd94fbfad3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,16S,18S)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h18-35,39-44H,1,6-16H2,2-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
InChI Key DIHLFAYWMOVABF-YMIDCCHDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O12
Molecular Weight 708.90 g/mol
Exact Mass 708.40847734 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,16S,18S)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7633 76.33%
Caco-2 - 0.8737 87.37%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6551 65.51%
OATP2B1 inhibitior - 0.8633 86.33%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.6874 68.74%
P-glycoprotein inhibitior + 0.6919 69.19%
P-glycoprotein substrate + 0.5817 58.17%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9430 94.30%
CYP2C9 inhibition - 0.9014 90.14%
CYP2C19 inhibition - 0.8868 88.68%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.8838 88.38%
CYP2C8 inhibition + 0.7348 73.48%
CYP inhibitory promiscuity - 0.9499 94.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5682 56.82%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9220 92.20%
Skin irritation + 0.4908 49.08%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7901 79.01%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7445 74.45%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9204 92.04%
Acute Oral Toxicity (c) I 0.6458 64.58%
Estrogen receptor binding + 0.6760 67.60%
Androgen receptor binding + 0.6697 66.97%
Thyroid receptor binding - 0.6406 64.06%
Glucocorticoid receptor binding - 0.4714 47.14%
Aromatase binding + 0.6998 69.98%
PPAR gamma + 0.6434 64.34%
Honey bee toxicity - 0.5687 56.87%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9715 97.15%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.44% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.92% 92.94%
CHEMBL237 P41145 Kappa opioid receptor 87.01% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.90% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.85% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.13% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 85.86% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.35% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.35% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.32% 95.58%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.37% 97.86%
CHEMBL5028 O14672 ADAM10 82.95% 97.50%
CHEMBL1871 P10275 Androgen Receptor 82.13% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.94% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.56% 98.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.11% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.09% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.03% 92.62%

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.
Syzygium aromaticum

Cross-Links

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PubChem 74538724
NPASS NPC80212