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5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-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 9055e65a-2b02-45b2-9152-aa4cf9fb77be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74O18/c1-20-28(52)30(54)33(57)39(61-20)64-35-29(53)24(50)18-60-40(35)65-36-32(56)31(55)34(38(58)59)63-41(36)62-27-10-11-44(5)25(45(27,6)19-48)9-12-47(8)37(44)23(49)15-21-22-16-42(2,3)17-26(51)43(22,4)13-14-46(21,47)7/h15,20,22,24-37,39-41,48,50-57H,9-14,16-19H2,1-8H3,(H,58,59)
InChI Key LXVBZYZOFROXKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O18
Molecular Weight 927.10 g/mol
Exact Mass 926.48751551 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-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 - 0.9136 91.36%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7752 77.52%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8841 88.41%
P-glycoprotein inhibitior + 0.7556 75.56%
P-glycoprotein substrate + 0.5122 51.22%
CYP3A4 substrate + 0.7357 73.57%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8973 89.73%
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 + 0.7440 74.40%
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 - 0.9073 90.73%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7047 70.47%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6092 60.92%
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 - 0.8917 89.17%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding - 0.5969 59.69%
Glucocorticoid receptor binding + 0.7069 70.69%
Aromatase binding + 0.6497 64.97%
PPAR gamma + 0.8073 80.73%
Honey bee toxicity - 0.7230 72.30%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
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
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.80% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.18% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.78% 94.78%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.22% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.21% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.68% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.61% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.40% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 87.00% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.78% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.48% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.77% 92.78%
CHEMBL5028 O14672 ADAM10 80.70% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.67% 96.38%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.42% 87.67%
CHEMBL226 P30542 Adenosine A1 receptor 80.17% 95.93%

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.
Astragalus sinicus

Cross-Links

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PubChem 85125253
LOTUS LTS0272432
wikiData Q105159094