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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-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

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Internal ID 6adcf1a2-97c1-4161-9fb3-6a1c5fcfea32
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] 9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O19/c1-21-9-14-48(43(61)67-42-39(60)35(56)32(53)25(18-50)64-42)16-15-46(5)23(30(48)22(21)2)7-8-28-44(3)12-11-29(45(4,20-51)27(44)10-13-47(28,46)6)66-41-38(59)36(57)33(54)26(65-41)19-62-40-37(58)34(55)31(52)24(17-49)63-40/h7,21-22,24-42,49-60H,8-20H2,1-6H3
InChI Key XEAPUXQSMDULOJ-UHFFFAOYSA-N
Popularity 1 reference 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 0.60
Atomic LogP (AlogP) -1.03
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 + 0.6937 69.37%
Caco-2 - 0.8902 89.02%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8456 84.56%
OATP2B1 inhibitior - 0.8783 87.83%
OATP1B1 inhibitior + 0.8838 88.38%
OATP1B3 inhibitior - 0.4567 45.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7371 73.71%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate - 0.6320 63.20%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9614 96.14%
CYP2C9 inhibition - 0.9293 92.93%
CYP2C19 inhibition - 0.9190 91.90%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.8754 87.54%
CYP2C8 inhibition + 0.7304 73.04%
CYP inhibitory promiscuity - 0.9470 94.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6342 63.42%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.6050 60.50%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7789 77.89%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9173 91.73%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.7089 70.89%
Acute Oral Toxicity (c) III 0.6936 69.36%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding - 0.5382 53.82%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.6309 63.09%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.7165 71.65%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9464 94.64%

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 97.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.02% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.64% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.13% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 85.01% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.84% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.40% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.01% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.56% 95.50%
CHEMBL5028 O14672 ADAM10 81.24% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.76% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.01% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.00% 94.33%

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.
Ilex integra

Cross-Links

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PubChem 163044291
LOTUS LTS0125746
wikiData Q105326208