PlantaeDB Logo
Login Sign-up

Methyl 3,4,5-trihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-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 741132a0-2fa2-444c-86d9-c90c1a2c5118
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 3,4,5-trihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)O)O)C
InChI InChI=1S/C42H66O14/c1-37(2)15-16-42(36(51)56-34-30(48)27(45)22(43)19-53-34)21(17-37)20-9-10-24-39(5)13-12-26(54-35-31(49)28(46)29(47)32(55-35)33(50)52-8)38(3,4)23(39)11-14-40(24,6)41(20,7)18-25(42)44/h9,21-32,34-35,43-49H,10-19H2,1-8H3
InChI Key UWVQPOSPJMYNFO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H66O14
Molecular Weight 795.00 g/mol
Exact Mass 794.44525677 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 3,4,5-trihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8713 87.13%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8460 84.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7102 71.02%
OATP1B3 inhibitior + 0.8647 86.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8022 80.22%
P-glycoprotein inhibitior + 0.7732 77.32%
P-glycoprotein substrate - 0.5699 56.99%
CYP3A4 substrate + 0.7414 74.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.8562 85.62%
CYP2C9 inhibition - 0.8614 86.14%
CYP2C19 inhibition - 0.9174 91.74%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.8804 88.04%
CYP2C8 inhibition + 0.6953 69.53%
CYP inhibitory promiscuity - 0.9783 97.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.5826 58.26%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6702 67.02%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.8194 81.94%
skin sensitisation - 0.8698 86.98%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) III 0.5635 56.35%
Estrogen receptor binding + 0.7246 72.46%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding - 0.5920 59.20%
Glucocorticoid receptor binding + 0.7456 74.56%
Aromatase binding + 0.6591 65.91%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.6850 68.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9632 96.32%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.01% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.34% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL5028 O14672 ADAM10 84.80% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.60% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.40% 89.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.39% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.31% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.88% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.21% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.14% 95.89%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.96% 91.65%
CHEMBL5255 O00206 Toll-like receptor 4 80.39% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.21% 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.
There are no matching plants.

Cross-Links

Top
PubChem 14634649
LOTUS LTS0067843
wikiData Q105280583