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[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-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 b02c571e-5385-4c3a-932e-07d2d666ef47
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C54H86O25/c1-49(2)11-13-54(48(71)79-47-42(38(68)34(64)28(20-58)75-47)77-45-40(70)36(66)32(62)26(18-56)73-45)14-12-52(5)22(23(54)15-49)7-8-30-50(3)16-24(60)43(51(4,21-59)29(50)9-10-53(30,52)6)78-46-41(37(67)33(63)27(19-57)74-46)76-44-39(69)35(65)31(61)25(17-55)72-44/h7,21,23-47,55-58,60-70H,8-20H2,1-6H3
InChI Key DKWHGIDKAKBXHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O25
Molecular Weight 1135.20 g/mol
Exact Mass 1134.54581822 g/mol
Topological Polar Surface Area (TPSA) 411.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -3.89
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-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 + 0.7601 76.01%
Caco-2 - 0.8780 87.80%
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 + 0.8091 80.91%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.7677 76.77%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate - 0.7275 72.75%
CYP3A4 substrate + 0.7054 70.54%
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 + 0.6628 66.28%
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 - 0.8999 89.99%
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 + 0.7599 75.99%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8824 88.24%
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 - 0.6675 66.75%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7615 76.15%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.5797 57.97%
Glucocorticoid receptor binding + 0.7690 76.90%
Aromatase binding + 0.6018 60.18%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.6846 68.46%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6600 66.00%
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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.17% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.07% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.82% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.23% 97.36%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.22% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.96% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.04% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.70% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.13% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.93% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.67% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 81.56% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.88% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.81% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.70% 91.07%
CHEMBL5028 O14672 ADAM10 80.18% 97.50%

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 85112384
LOTUS LTS0190186
wikiData Q104983835