PlantaeDB Logo
Login Sign-up

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-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

Top
Internal ID a2a9a60c-62d8-4e54-88a2-74eb436cb70b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H70O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,20-21,23-42,46-54H,1,7-18H2,2-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1
InChI Key OWBQRHWTHXHYCE-HMAXFJCHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H70O17
Molecular Weight 883.00 g/mol
Exact Mass 882.46130076 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6944 69.44%
Caco-2 - 0.8859 88.59%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7316 73.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.8564 85.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7513 75.13%
P-glycoprotein inhibitior + 0.7257 72.57%
P-glycoprotein substrate + 0.5780 57.80%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9254 92.54%
CYP2C9 inhibition - 0.8954 89.54%
CYP2C19 inhibition - 0.8892 88.92%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8733 87.33%
CYP2C8 inhibition + 0.7625 76.25%
CYP inhibitory promiscuity - 0.8836 88.36%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5604 56.04%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.5477 54.77%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7569 75.69%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9123 91.23%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8838 88.38%
Acute Oral Toxicity (c) III 0.4795 47.95%
Estrogen receptor binding + 0.8503 85.03%
Androgen receptor binding + 0.7198 71.98%
Thyroid receptor binding - 0.5745 57.45%
Glucocorticoid receptor binding - 0.5196 51.96%
Aromatase binding + 0.6833 68.33%
PPAR gamma + 0.7095 70.95%
Honey bee toxicity - 0.6035 60.35%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9713 97.13%

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 98.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.45% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.15% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.28% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.04% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 90.98% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.68% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.69% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.54% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.42% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.00% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.77% 94.75%
CHEMBL2581 P07339 Cathepsin D 84.57% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.23% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.20% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.67% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.35% 93.56%
CHEMBL1977 P11473 Vitamin D receptor 81.10% 99.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.81% 93.04%

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.
Dracaena cochinchinensis

Cross-Links

Top
PubChem 101340551
LOTUS LTS0037307
wikiData Q105322655