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6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-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 80b1244f-7235-46ca-829b-d133dbb250c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-44-35(62)33(60)31(58)25(19-54)70-44)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)40(36(63)41(75-46)42(66)67)74-45-37(64)39(32(59)26(20-55)71-45)73-43-34(61)30(57)24(56)21-69-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)
InChI Key XQZLKKCAKOIHJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O23
Molecular Weight 1089.20 g/mol
Exact Mass 1088.54033892 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-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 - 0.8771 87.71%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7001 70.01%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8430 84.30%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate - 0.7310 73.10%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
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 + 0.7443 74.43%
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 - 0.9000 90.00%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7276 72.76%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9625 96.25%
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 - 0.9357 93.57%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7875 78.75%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.5602 56.02%
Glucocorticoid receptor binding + 0.7797 77.97%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.8161 81.61%
Honey bee toxicity - 0.6724 67.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6055 60.55%
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 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.11% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.84% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.36% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.52% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.62% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 83.85% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.67% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.51% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.62% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.28% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.26% 95.93%
CHEMBL5028 O14672 ADAM10 82.01% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.71% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.02% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.58% 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.
Guapira graciliflora

Cross-Links

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PubChem 162955051
LOTUS LTS0195266
wikiData Q105340245