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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 6f018f6c-5b36-46e3-89aa-7c44ee9454e0
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] 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)O)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)O)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C48H78O21/c1-43(2)9-11-48(42(63)69-41-36(62)32(58)29(55)25(17-50)66-41)12-10-46(5)20(21(48)13-43)7-8-27-44(3)14-23(53)38(45(4,19-51)37(44)22(52)15-47(27,46)6)68-40-35(61)33(59)30(56)26(67-40)18-64-39-34(60)31(57)28(54)24(16-49)65-39/h7,21-41,49-62H,8-19H2,1-6H3
InChI Key RSAXVFSHKFANIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O21
Molecular Weight 991.10 g/mol
Exact Mass 990.50355949 g/mol
Topological Polar Surface Area (TPSA) 356.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -2.95
H-Bond Acceptor 21
H-Bond Donor 14
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] 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 - 0.8875 88.75%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7975 79.75%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate - 0.6198 61.98%
CYP3A4 substrate + 0.7009 70.09%
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 + 0.6274 62.74%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7927 79.27%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
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 + 0.4599 45.99%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding - 0.5317 53.17%
Glucocorticoid receptor binding + 0.7315 73.15%
Aromatase binding + 0.6419 64.19%
PPAR gamma + 0.8045 80.45%
Honey bee toxicity - 0.7192 71.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6850 68.50%
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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.95% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.48% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.16% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.87% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.28% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.68% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.29% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.41% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.84% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.48% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.84% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.71% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.01% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.97% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.85% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.41% 96.95%

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.
Amaranthus caudatus

Cross-Links

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PubChem 162856729
LOTUS LTS0039808
wikiData Q105244511