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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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

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Internal ID 1e8643fd-25c4-488c-b4d4-83ce32161d03
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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/C48H78O19/c1-43(2)14-15-48(42(61)67-41-36(59)33(56)31(54)24(19-50)63-41)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-39-37(60)34(57)38(25(20-51)64-39)66-40-35(58)32(55)30(53)23(18-49)62-40/h8,22-41,49-60H,9-20H2,1-7H3/t22?,23-,24-,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 NQUMPFSQDYUTGM-JFCDPDKUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8894 88.94%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3545 35.45%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7256 72.56%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate - 0.8012 80.12%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6326 63.26%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8424 84.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7582 75.82%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9598 95.98%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8974 89.74%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding - 0.5547 55.47%
Glucocorticoid receptor binding + 0.7148 71.48%
Aromatase binding + 0.6417 64.17%
PPAR gamma + 0.7926 79.26%
Honey bee toxicity - 0.6924 69.24%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5305 53.05%
Fish aquatic toxicity + 0.9411 94.11%

Targets

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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 97.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.59% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.43% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.20% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.64% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.23% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.11% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.78% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.56% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.27% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.96% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.22% 97.25%

Plants that contains it

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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.
Blainvillea acmella

Cross-Links

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PubChem 6325126
NPASS NPC164456