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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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 8666bdc7-65b0-40da-bbac-acd4c872e8ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O13/c1-36(2)14-16-41(35(50)54-33-29(46)26(43)22(42)19-51-33)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-30(47)27(44)28(45)31(53-34)32(48)49/h8,21-31,33-34,42-47H,9-19H2,1-7H3,(H,48,49)/t21-,22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,33+,34-,38+,39-,40-,41+/m1/s1
InChI Key FQQHBSIHBIECLU-YBFRBIMVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O13
Molecular Weight 764.90 g/mol
Exact Mass 764.43469209 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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 + 0.8757 87.57%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8755 87.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7284 72.84%
OATP1B3 inhibitior - 0.2348 23.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.5964 59.64%
P-glycoprotein inhibitior + 0.7600 76.00%
P-glycoprotein substrate - 0.7874 78.74%
CYP3A4 substrate + 0.7160 71.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8622 86.22%
CYP2C9 inhibition - 0.8630 86.30%
CYP2C19 inhibition - 0.9344 93.44%
CYP2D6 inhibition - 0.9426 94.26%
CYP1A2 inhibition - 0.8847 88.47%
CYP2C8 inhibition + 0.7115 71.15%
CYP inhibitory promiscuity - 0.9755 97.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5992 59.92%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3971 39.71%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9060 90.60%
Acute Oral Toxicity (c) III 0.5967 59.67%
Estrogen receptor binding + 0.6906 69.06%
Androgen receptor binding + 0.7237 72.37%
Thyroid receptor binding - 0.6053 60.53%
Glucocorticoid receptor binding + 0.6937 69.37%
Aromatase binding + 0.6538 65.38%
PPAR gamma + 0.7374 73.74%
Honey bee toxicity - 0.7203 72.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9805 98.05%

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 95.86% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.28% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.17% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.65% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.61% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.39% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.86% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.41% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.20% 93.00%
CHEMBL5028 O14672 ADAM10 83.86% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.42% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.67% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.64% 92.50%
CHEMBL4302 P08183 P-glycoprotein 1 81.39% 92.98%

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.
There are no matching plants.

Cross-Links

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PubChem 162918777
LOTUS LTS0201549
wikiData Q104999791