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[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 b1f4c035-8245-4bd5-81e8-e22275e4ea0d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H66O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,19,21-35,43-44,46-52H,8-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
InChI Key FSCUWHZLXPASBT-BLSIQZDNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O15
Molecular Weight 811.00 g/mol
Exact Mass 810.44017139 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.47
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 + 0.7601 76.01%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8053 80.53%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.7069 70.69%
P-glycoprotein inhibitior + 0.7486 74.86%
P-glycoprotein substrate - 0.7430 74.30%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
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 + 0.6390 63.90%
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 - 0.9095 90.95%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7538 75.38%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8699 86.99%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6575 65.75%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7457 74.57%
Androgen receptor binding + 0.7456 74.56%
Thyroid receptor binding - 0.5578 55.78%
Glucocorticoid receptor binding + 0.6663 66.63%
Aromatase binding + 0.5818 58.18%
PPAR gamma + 0.7351 73.51%
Honey bee toxicity - 0.7234 72.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6355 63.55%
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 99.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.17% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.80% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.13% 96.77%
CHEMBL2581 P07339 Cathepsin D 87.64% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.73% 96.21%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.69% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.62% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.00% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.81% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.67% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.16% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 81.34% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.47% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.45% 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.
Polygala japonica

Cross-Links

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PubChem 10259802
LOTUS LTS0172652
wikiData Q105000584