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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-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 16d092f1-5b98-4607-a7db-4c5df066b6cb
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] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2=C1C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2=C1C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O
InChI InChI=1S/C53H84O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22,24,26-31,33-47,54-65H,10-21H2,1-8H3
InChI Key QQENWDXPMWMBGA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O21
Molecular Weight 1057.20 g/mol
Exact Mass 1056.55050968 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.45
H-Bond Acceptor 21
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] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-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 + 0.7891 78.91%
Caco-2 - 0.8828 88.28%
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 + 0.7650 76.50%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8776 87.76%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8656 86.56%
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 + 0.7338 73.38%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7238 72.38%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9125 91.25%
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 - 0.9554 95.54%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7572 75.72%
Aromatase binding + 0.6559 65.59%
PPAR gamma + 0.8105 81.05%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5814 58.14%
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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.75% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.16% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.40% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.40% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.07% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.93% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.64% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.38% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.00% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.68% 89.44%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.04% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.07% 92.50%
CHEMBL5028 O14672 ADAM10 81.61% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.54% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.84% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.47% 100.00%

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 latifolia

Cross-Links

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PubChem 85175942
LOTUS LTS0199437
wikiData Q105225782