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3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[[10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-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 97e51864-e43d-4f02-a20e-4b9e37189a46
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[[10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC9(CC8OC9=O)C)C)C)C)C)C(=O)O)O)O)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC9(CC8OC9=O)C)C)C)C)C)C(=O)O)O)O)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O
InChI InChI=1S/C53H82O23/c1-21-30(57)33(60)37(64)44(69-21)76-41-38(73-43-36(63)31(58)24(56)19-68-43)32(59)25(18-54)70-46(41)75-40-35(62)34(61)39(42(65)66)74-45(40)71-28-11-12-50(4)26(51(28,5)20-55)10-13-53(7)27(50)9-8-22-23-16-48(2)17-29(72-47(48)67)49(23,3)14-15-52(22,53)6/h8,21,23-41,43-46,54-64H,9-20H2,1-7H3,(H,65,66)
InChI Key AQWASCRJKUJRIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H82O23
Molecular Weight 1087.20 g/mol
Exact Mass 1086.52468886 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.29
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[[10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-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 + 0.8079 80.79%
Caco-2 - 0.8879 88.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8155 81.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior + 0.9119 91.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6271 62.71%
BSEP inhibitior + 0.9159 91.59%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.5753 57.53%
CYP3A4 substrate + 0.7445 74.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.8544 85.44%
CYP2C9 inhibition - 0.8531 85.31%
CYP2C19 inhibition - 0.9071 90.71%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition + 0.7795 77.95%
CYP inhibitory promiscuity - 0.9574 95.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5160 51.60%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9025 90.25%
Skin irritation + 0.5297 52.97%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7594 75.94%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9217 92.17%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8422 84.22%
Acute Oral Toxicity (c) III 0.4854 48.54%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding - 0.4945 49.45%
Glucocorticoid receptor binding + 0.7539 75.39%
Aromatase binding + 0.6363 63.63%
PPAR gamma + 0.8087 80.87%
Honey bee toxicity - 0.6777 67.77%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9633 96.33%

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 97.33% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.10% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.53% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.09% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.88% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.04% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.30% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.08% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.57% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 85.09% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.33% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.68% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.49% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.39% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 81.37% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.10% 86.92%

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.
Albizia myriophylla

Cross-Links

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PubChem 73799332
LOTUS LTS0170747
wikiData Q104917126