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8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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 c1f2e36b-1398-417f-b580-67b088abd379
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74O19/c1-20-34(64-37-32(55)28(51)24(50)19-61-37)31(54)33(56)38(62-20)65-35-30(53)29(52)25(18-48)63-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(57)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-19H2,1-7H3,(H,58,59)
InChI Key AWUKSVPVFAMJKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Exact Mass 942.48243013 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.16
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8868 88.68%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7800 78.00%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8135 81.35%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate - 0.5709 57.09%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.6644 66.44%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7092 70.92%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7691 76.91%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.7436 74.36%
Thyroid receptor binding - 0.5256 52.56%
Glucocorticoid receptor binding + 0.7375 73.75%
Aromatase binding + 0.6245 62.45%
PPAR gamma + 0.8027 80.27%
Honey bee toxicity - 0.7132 71.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9585 95.85%

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 99.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.99% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.59% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.39% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.16% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.89% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.51% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.25% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.18% 96.61%
CHEMBL5028 O14672 ADAM10 84.48% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.04% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.13% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.44% 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.
Polygala japonica

Cross-Links

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PubChem 73015379
LOTUS LTS0121090
wikiData Q104920286