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5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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 6a52641e-d387-4dc8-b6a2-6a77f2c52344
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H88O23/c1-22-31(58)34(61)39(66)45(70-22)76-42-36(63)33(60)26(20-56)72-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)73-29-12-13-51(5)27(52(29,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)30(18-50(24,4)15-16-53(23,54)7)74-46-40(67)35(62)32(59)25(19-55)71-46/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)
InChI Key RUXISIBNPFXMOO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -1.47
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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 + 0.7499 74.99%
Caco-2 - 0.8961 89.61%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8449 84.49%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate - 0.6711 67.11%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7522 75.22%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7841 78.41%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.7875 78.75%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding + 0.5326 53.26%
Glucocorticoid receptor binding + 0.7557 75.57%
Aromatase binding + 0.6639 66.39%
PPAR gamma + 0.8126 81.26%
Honey bee toxicity - 0.7232 72.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9603 96.03%

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 97.44% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.92% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 93.68% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.10% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.12% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.68% 94.45%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 87.54% 97.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.83% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.13% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.72% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.55% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.05% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 82.81% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.05% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.34% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.28% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.27% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.08% 89.00%

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.
Pueraria montana var. lobata
Wisteria brachybotrys

Cross-Links

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PubChem 163028391
LOTUS LTS0159346
wikiData Q105245856