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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 b0e31524-1490-43d0-9839-c11ae7ce1a7a
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-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-45-40(67)37(64)34(61)28(20-56)72-45)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-57)29(49)9-12-52(30,51)6)73-46-42(75-44-39(66)36(63)33(60)27(19-55)71-44)41(25(58)21-69-46)74-43-38(65)35(62)32(59)26(18-54)70-43/h7,24-46,54-67H,8-22H2,1-6H3
InChI Key VSHKQUCHQMFIEG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O23
Molecular Weight 1091.20 g/mol
Exact Mass 1090.55598899 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -2.42
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 12

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-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 - 0.8859 88.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7604 76.04%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate - 0.7084 70.84%
CYP3A4 substrate + 0.7299 72.99%
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 + 0.6635 66.35%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7469 74.69%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.6894 68.94%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7952 79.52%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding - 0.5202 52.02%
Glucocorticoid receptor binding + 0.7414 74.14%
Aromatase binding + 0.6407 64.07%
PPAR gamma + 0.7993 79.93%
Honey bee toxicity - 0.7036 70.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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 96.86% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.67% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.92% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.24% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.85% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.90% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.53% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.82% 96.77%
CHEMBL2581 P07339 Cathepsin D 83.73% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.69% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.20% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.48% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.24% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.81% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.24% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.14% 91.07%

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.
Aralia elata

Cross-Links

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PubChem 73157211
LOTUS LTS0067933
wikiData Q105292201