PlantaeDB Logo
Login Sign-up

6-[[8a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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 5b39ed23-7b7e-4e9c-8985-9879cf978ebf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H86O24/c1-22-30(57)32(59)37(64)45(72-22)76-41-25(19-55)73-44(40(67)36(41)63)71-20-26-31(58)33(60)38(65)46(74-26)78-48(70)54-16-14-49(2,3)18-24(54)23-8-9-28-50(4)12-11-29(75-47-39(66)34(61)35(62)42(77-47)43(68)69)51(5,21-56)27(50)10-13-53(28,7)52(23,6)15-17-54/h8,22,24-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)
InChI Key OVJNJRGKGRKYIY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C54H86O24
Molecular Weight 1119.20 g/mol
Exact Mass 1118.55090361 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.94
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9006 90.06%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9025 90.25%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate - 0.5844 58.44%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7765 77.65%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7625 76.25%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9050 90.50%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.7417 74.17%
Thyroid receptor binding + 0.5679 56.79%
Glucocorticoid receptor binding + 0.7605 76.05%
Aromatase binding + 0.6710 67.10%
PPAR gamma + 0.8306 83.06%
Honey bee toxicity - 0.6700 67.00%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9722 97.22%

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 98.16% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.33% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.00% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.84% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.72% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.74% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.82% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.42% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.86% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.71% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.96% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.67% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.63% 95.17%
CHEMBL5028 O14672 ADAM10 81.39% 97.50%
CHEMBL2581 P07339 Cathepsin D 81.22% 98.95%

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.
Hedera canariensis
Hedera taurica

Cross-Links

Top
PubChem 162980814
LOTUS LTS0241961
wikiData Q105200759