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3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-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 b0438c3f-9f3d-4d30-be05-6c25b740939c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)O)O)CO)O)O)O)O)O
InChI InChI=1S/C48H76O18/c1-21-29(52)31(54)34(57)40(61-21)65-37-32(55)30(53)24(19-49)62-42(37)64-36-33(56)35(58)41(66-38(36)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)
InChI Key NBDOIQTUOGNTJA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-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 + 0.7181 71.81%
Caco-2 - 0.8905 89.05%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.8741 87.41%
P-glycoprotein inhibitior + 0.7495 74.95%
P-glycoprotein substrate - 0.6451 64.51%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7110 71.10%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7759 77.59%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6645 66.45%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8202 82.02%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding - 0.5417 54.17%
Glucocorticoid receptor binding + 0.7266 72.66%
Aromatase binding + 0.6745 67.45%
PPAR gamma + 0.8051 80.51%
Honey bee toxicity - 0.7185 71.85%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9722 97.22%

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 97.91% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.64% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.76% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.81% 97.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.48% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.59% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.62% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.85% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.87% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.79% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.51% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.39% 92.50%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.29% 98.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.87% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.73% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%

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.
Oxytropis glabra

Cross-Links

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PubChem 14632977
LOTUS LTS0032794
wikiData Q105176713