PlantaeDB Logo
Login Sign-up

methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 4c4901aa-8b25-4899-9ac8-3837c08f61b8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O17/c1-43(2)15-17-48(42(58)59-8)18-16-46(6)23(24(48)19-43)9-10-29-45(5)13-12-30(44(3,4)28(45)11-14-47(29,46)7)64-41-37(57)38(65-40-35(55)32(52)26(21-50)62-40)33(53)27(63-41)22-60-39-36(56)34(54)31(51)25(20-49)61-39/h9,24-41,49-57H,10-22H2,1-8H3/t24-,25-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35+,36-,37-,38+,39-,40+,41+,45+,46-,47-,48+/m1/s1
InChI Key YFGKSXQOZIKVJO-QEEOEFIDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H78O17
Molecular Weight 927.10 g/mol
Exact Mass 926.52390102 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.8186 81.86%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8563 85.63%
OATP2B1 inhibitior - 0.8796 87.96%
OATP1B1 inhibitior + 0.7733 77.33%
OATP1B3 inhibitior + 0.8146 81.46%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7301 73.01%
P-glycoprotein inhibitior + 0.7570 75.70%
P-glycoprotein substrate - 0.8329 83.29%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.9425 94.25%
CYP2C9 inhibition - 0.8658 86.58%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.8942 89.42%
CYP2C8 inhibition + 0.6724 67.24%
CYP inhibitory promiscuity - 0.9071 90.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5257 52.57%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.6187 61.87%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7553 75.53%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9072 90.72%
skin sensitisation - 0.8970 89.70%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7150 71.50%
Acute Oral Toxicity (c) III 0.6203 62.03%
Estrogen receptor binding + 0.7969 79.69%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding - 0.5827 58.27%
Glucocorticoid receptor binding + 0.6694 66.94%
Aromatase binding + 0.6508 65.08%
PPAR gamma + 0.7676 76.76%
Honey bee toxicity - 0.7048 70.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9460 94.60%

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 99.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.60% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.59% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.52% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.68% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.17% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.61% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.81% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.57% 99.17%
CHEMBL2581 P07339 Cathepsin D 83.55% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.30% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.95% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.75% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL5028 O14672 ADAM10 82.36% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.49% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.33% 96.90%

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.
Tamilnadia uliginosa

Cross-Links

Top
PubChem 163046872
LOTUS LTS0049328
wikiData Q105347574