PlantaeDB Logo
Login Sign-up

(2R,3R,4S,5S,6R)-2-[[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-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 1626e0f7-8078-4b39-b070-94022d915487
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44O8/c1-24(19(29)13-28)10-7-16-15(11-24)5-6-18-25(2,8-4-9-26(16,18)3)14-33-23-22(32)21(31)20(30)17(12-27)34-23/h11,16-23,27-32H,4-10,12-14H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25+,26+/m1/s1
InChI Key BINZUKMAXBYQAN-SHNINHJWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H44O8
Molecular Weight 484.60 g/mol
Exact Mass 484.30361836 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6995 69.95%
Caco-2 - 0.7659 76.59%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7301 73.01%
OATP2B1 inhibitior - 0.5808 58.08%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior - 0.2812 28.12%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.4847 48.47%
P-glycoprotein inhibitior - 0.6109 61.09%
P-glycoprotein substrate - 0.7240 72.40%
CYP3A4 substrate + 0.6508 65.08%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8956 89.56%
CYP2C9 inhibition - 0.9100 91.00%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.9403 94.03%
CYP1A2 inhibition - 0.8475 84.75%
CYP2C8 inhibition + 0.4948 49.48%
CYP inhibitory promiscuity - 0.9490 94.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6894 68.94%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9593 95.93%
Skin irritation - 0.6067 60.67%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3649 36.49%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8105 81.05%
skin sensitisation - 0.9097 90.97%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9274 92.74%
Acute Oral Toxicity (c) III 0.6489 64.89%
Estrogen receptor binding + 0.7247 72.47%
Androgen receptor binding + 0.6719 67.19%
Thyroid receptor binding + 0.5515 55.15%
Glucocorticoid receptor binding + 0.7332 73.32%
Aromatase binding + 0.6555 65.55%
PPAR gamma + 0.5644 56.44%
Honey bee toxicity - 0.7960 79.60%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9053 90.53%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.01% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.19% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.26% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 86.62% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.59% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.54% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.44% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.93% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.61% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.56% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.52% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.31% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.01% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 80.77% 99.43%
CHEMBL226 P30542 Adenosine A1 receptor 80.69% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 80.59% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 80.28% 92.50%

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.
Wollastonia biflora

Cross-Links

Top
PubChem 21575978
LOTUS LTS0264394
wikiData Q104936642