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(2R,3R,4S,5S,6R)-2-[(14R,16S,17S)-14,17-dihydroxy-5',7,9,13-tetramethyl-18-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxane-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 38cd4b05-7582-4079-a606-e750b96cb82f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(14R,16S,17S)-14,17-dihydroxy-5',7,9,13-tetramethyl-18-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3/t16?,17?,18?,19?,20?,21-,22?,23-,24+,25+,26?,27-,28+,29-,30+,31+,32-,33+,34+,35?,36?,37?,38?/m0/s1
InChI Key WTBJYOOHMFWKMY-FUAAWXIXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62O15
Molecular Weight 758.90 g/mol
Exact Mass 758.40887127 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(14R,16S,17S)-14,17-dihydroxy-5',7,9,13-tetramethyl-18-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxane-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 - 0.5246 52.46%
Caco-2 - 0.8735 87.35%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 0.8656 86.56%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.7507 75.07%
P-glycoprotein inhibitior + 0.7024 70.24%
P-glycoprotein substrate - 0.5490 54.90%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6727 67.27%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6724 67.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7469 74.69%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8351 83.51%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7404 74.04%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.6672 66.72%
Androgen receptor binding + 0.7324 73.24%
Thyroid receptor binding - 0.6105 61.05%
Glucocorticoid receptor binding - 0.5562 55.62%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.6591 65.91%
Honey bee toxicity - 0.5422 54.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7523 75.23%

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 97.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.63% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.14% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.08% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.72% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.27% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.26% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.36% 91.24%
CHEMBL237 P41145 Kappa opioid receptor 84.65% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 84.58% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.58% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.57% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.99% 97.86%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.99% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.97% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.90% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.58% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 81.49% 95.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.42% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.35% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.87% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.42% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.11% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.05% 97.28%

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.
Convallaria keiskei

Cross-Links

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PubChem 11968499
NPASS NPC288630