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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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 89ab7ce3-d2ed-47a2-bde3-1addd0d3b4ea
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,5S)-4,5-dihydroxy-2-[(1S,2S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24-,25-,26?,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
InChI Key SKHJNNFXCKTDBG-FGAAWICOSA-N
Popularity 1 reference 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 2.10
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,5S)-4,5-dihydroxy-2-[(1S,2S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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 + 0.8924 89.24%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7436 74.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8784 87.84%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.5939 59.39%
P-glycoprotein inhibitior + 0.6984 69.84%
P-glycoprotein substrate + 0.5934 59.34%
CYP3A4 substrate + 0.7551 75.51%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9509 95.09%
CYP2C9 inhibition - 0.9165 91.65%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9319 93.19%
CYP1A2 inhibition - 0.9062 90.62%
CYP2C8 inhibition + 0.7578 75.78%
CYP inhibitory promiscuity - 0.9573 95.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5064 50.64%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9260 92.60%
Skin irritation - 0.5793 57.93%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7685 76.85%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8048 80.48%
Acute Oral Toxicity (c) I 0.4810 48.10%
Estrogen receptor binding + 0.7556 75.56%
Androgen receptor binding + 0.7192 71.92%
Thyroid receptor binding - 0.6152 61.52%
Glucocorticoid receptor binding - 0.4941 49.41%
Aromatase binding + 0.6950 69.50%
PPAR gamma + 0.6596 65.96%
Honey bee toxicity - 0.5574 55.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9449 94.49%

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 98.35% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.02% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.41% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.61% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.24% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.39% 94.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.59% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.21% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 88.65% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.20% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 83.56% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.08% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.45% 97.28%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.04% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 81.40% 92.50%
CHEMBL2581 P07339 Cathepsin D 81.38% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.03% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.89% 94.00%
CHEMBL5028 O14672 ADAM10 80.78% 97.50%

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.
Dracaena angustifolia

Cross-Links

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PubChem 49866279
LOTUS LTS0128812
wikiData Q105254818