PlantaeDB Logo
Login Sign-up

(2R,3R,4S,5R,6R)-2-[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-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

Top
Internal ID 51aee6bf-031f-4a0e-a66d-089b472c73a4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,3R,4S,5R,6R)-2-[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O12/c1-16(43-30-27(39)26(38)25(37)23(15-35)46-30)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)45-31-28(40)29(42-5)24(36)17(2)44-31/h6,16-17,19-31,35-41H,7-15H2,1-5H3/t16-,17+,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34-/m0/s1
InChI Key RDKMTCYJYWCWFW-JEYADUHPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H56O12
Molecular Weight 656.80 g/mol
Exact Mass 656.37717722 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.75
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3R,4S,5R,6R)-2-[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7744 77.44%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6980 69.80%
OATP2B1 inhibitior - 0.7254 72.54%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.8814 88.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8487 84.87%
P-glycoprotein inhibitior + 0.6695 66.95%
P-glycoprotein substrate + 0.5816 58.16%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9392 93.92%
CYP2C9 inhibition - 0.9120 91.20%
CYP2C19 inhibition - 0.9213 92.13%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.9047 90.47%
CYP2C8 inhibition + 0.6398 63.98%
CYP inhibitory promiscuity - 0.9361 93.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9318 93.18%
Skin irritation - 0.5197 51.97%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8254 82.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6711 67.11%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9172 91.72%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8889 88.89%
Acute Oral Toxicity (c) I 0.4578 45.78%
Estrogen receptor binding + 0.6946 69.46%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding - 0.5835 58.35%
Glucocorticoid receptor binding + 0.5475 54.75%
Aromatase binding + 0.6442 64.42%
PPAR gamma + 0.6001 60.01%
Honey bee toxicity - 0.7114 71.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6249 62.49%
Fish aquatic toxicity + 0.8564 85.64%

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 99.10% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.34% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.29% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.29% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.65% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.23% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.84% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.63% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.47% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.94% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 85.73% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.94% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.42% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.94% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.83% 96.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.38% 90.24%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.10% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.32% 93.56%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162817522
LOTUS LTS0160156
wikiData Q105234295