PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5R)-2-[(9S,13S,15S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-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

Top
Internal ID 3e704b06-e8d0-4600-a3bf-56fe5039875a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5R)-2-[(9S,13S,15S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)OC7C(C(C(CO7)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC[C@H]6[C@@]5(C[C@@H](C(C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)C)OC1
InChI InChI=1S/C32H52O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)12-21-19-6-5-18-11-22(33)25(39-29-28(36)27(35)23(34)15-37-29)13-31(18,4)20(19)8-9-30(21,26)3/h16-29,33-36H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23-,24?,25+,26?,27+,28-,29+,30+,31+,32?/m1/s1
InChI Key KKQQPVXVNRLUKV-PDBRICLWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H52O8
Molecular Weight 564.70 g/mol
Exact Mass 564.36621861 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5R)-2-[(9S,13S,15S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5882 58.82%
Caco-2 - 0.8352 83.52%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6302 63.02%
OATP2B1 inhibitior - 0.5819 58.19%
OATP1B1 inhibitior + 0.9237 92.37%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.9355 93.55%
P-glycoprotein inhibitior - 0.4324 43.24%
P-glycoprotein substrate - 0.6266 62.66%
CYP3A4 substrate + 0.7532 75.32%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.9657 96.57%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.8983 89.83%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.9096 90.96%
CYP2C8 inhibition + 0.6150 61.50%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4129 41.29%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8256 82.56%
Acute Oral Toxicity (c) I 0.7341 73.41%
Estrogen receptor binding + 0.5953 59.53%
Androgen receptor binding + 0.6525 65.25%
Thyroid receptor binding - 0.5902 59.02%
Glucocorticoid receptor binding + 0.5783 57.83%
Aromatase binding + 0.6697 66.97%
PPAR gamma + 0.5422 54.22%
Honey bee toxicity - 0.5164 51.64%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8357 83.57%

Targets

Top

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 97.56% 96.09%
CHEMBL204 P00734 Thrombin 94.94% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.51% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.34% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 89.18% 95.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.06% 97.31%
CHEMBL221 P23219 Cyclooxygenase-1 89.03% 90.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.75% 89.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.17% 92.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.03% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.96% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 85.99% 92.98%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.45% 95.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.31% 97.86%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.21% 97.28%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.07% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.63% 94.45%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.11% 98.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.72% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.43% 100.00%
CHEMBL233 P35372 Mu opioid receptor 82.43% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 82.42% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.29% 95.58%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.14% 92.88%
CHEMBL1871 P10275 Androgen Receptor 81.96% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.46% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 80.95% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.66% 100.00%

Plants that contains it

Top
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.
Dioscorea tokoro

Cross-Links

Top
PubChem 11968320
NPASS NPC208640