PlantaeDB Logo
Login Sign-up

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-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 c69827ba-848b-4cdf-80f3-3f2d04c6f0ea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=C2C1C)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=C2C1C)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8-9,20-21,23-27,29-35,42-48H,10-19H2,1-7H3
InChI Key ARZWMFZMUXWEKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H64O12
Molecular Weight 748.90 g/mol
Exact Mass 748.43977747 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7794 77.94%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.6096 60.96%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate - 0.5838 58.38%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6880 68.80%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6595 65.95%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8196 81.96%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9284 92.84%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.7311 73.11%
Thyroid receptor binding - 0.5570 55.70%
Glucocorticoid receptor binding + 0.6684 66.84%
Aromatase binding + 0.6078 60.78%
PPAR gamma + 0.7246 72.46%
Honey bee toxicity - 0.6613 66.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.9411 94.11%

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 97.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.14% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.83% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.52% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.36% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.84% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.53% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.17% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.07% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.37% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.39% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.03% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.94% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.54% 96.21%

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.
Sanguisorba officinalis

Cross-Links

Top
PubChem 73025283
LOTUS LTS0062114
wikiData Q104917693