PlantaeDB Logo
Login Sign-up

[3,4,5-Trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 10-[4-hydroxy-5-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 20ecabb3-ea6c-4bdb-b8bd-110b0debb3cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 10-[4-hydroxy-5-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C)CO)O)O)O)O
InChI InChI=1S/C52H84O21/c1-23-32(56)36(60)39(63)43(68-23)72-41-35(59)27(19-53)69-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,17-15-50(24,51)6)46(65)73-44-40(64)37(61)34(58)28(70-44)21-67-42-38(62)33(57)26(55)20-66-42/h8,23,25-45,53-64H,9-22H2,1-7H3
InChI Key FWJKWADRBDTGNP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H84O21
Molecular Weight 1045.20 g/mol
Exact Mass 1044.55050968 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-Trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 10-[4-hydroxy-5-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8593 85.93%
Caco-2 - 0.8894 88.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7962 79.62%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate - 0.5540 55.40%
CYP3A4 substrate + 0.7378 73.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.7359 73.59%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7674 76.74%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8585 85.85%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding - 0.4947 49.47%
Glucocorticoid receptor binding + 0.7545 75.45%
Aromatase binding + 0.6671 66.71%
PPAR gamma + 0.8105 81.05%
Honey bee toxicity - 0.6656 66.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9565 95.65%

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 98.63% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.11% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.46% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.66% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.61% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.93% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.88% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.26% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.07% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.87% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL2581 P07339 Cathepsin D 83.54% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.88% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.43% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.19% 91.07%
CHEMBL5028 O14672 ADAM10 80.32% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.23% 94.00%

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.
Aralia elata

Cross-Links

Top
PubChem 162888433
LOTUS LTS0086566
wikiData Q105003320