PlantaeDB Logo
Login Sign-up

6-[(8,9-Dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

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 5712a383-f83d-4aa8-9f9e-469920813be6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(8,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O18/c1-20-29(52)31(54)35(58)40(61-20)65-37-32(55)30(53)23(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-13-14-45(6)24(44(28,4)5)12-15-46(7)25(45)11-10-21-22-16-43(2,3)17-26(50)48(22,9)27(51)18-47(21,46)8/h10,20,22-38,40-42,49-58H,11-19H2,1-9H3,(H,59,60)
InChI Key NQVWDIQGLZSLPK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-[(8,9-Dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8519 85.19%
Caco-2 - 0.9236 92.36%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8632 86.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7489 74.89%
OATP1B3 inhibitior - 0.5253 52.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7534 75.34%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate - 0.7589 75.89%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8812 88.12%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.9177 91.77%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.8706 87.06%
CYP2C8 inhibition + 0.7174 71.74%
CYP inhibitory promiscuity - 0.9515 95.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.5441 54.41%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.9088 90.88%
Human Ether-a-go-go-Related Gene inhibition + 0.7585 75.85%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.9473 94.73%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.9252 92.52%
Acute Oral Toxicity (c) III 0.7787 77.87%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.7258 72.58%
Thyroid receptor binding - 0.5816 58.16%
Glucocorticoid receptor binding + 0.7125 71.25%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.7993 79.93%
Honey bee toxicity - 0.6891 68.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9532 95.32%

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
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.45% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.81% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 85.93% 90.17%
CHEMBL2581 P07339 Cathepsin D 85.68% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.22% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.06% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.88% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.73% 97.09%
CHEMBL5028 O14672 ADAM10 83.42% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.80% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.08% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.00% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.23% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.02% 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.
Stylosanthes erecta

Cross-Links

Top
PubChem 73316869
LOTUS LTS0204768
wikiData Q105184152