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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-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]-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 bbfe70fa-2f22-429b-be1c-88f622bcf8a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O14/c1-19-9-14-41(36(51)55-34-30(47)27(44)26(43)22(18-42)52-34)16-15-39(5)20(21(41)17-19)7-8-24-38(4)12-11-25(37(2,3)23(38)10-13-40(24,39)6)53-35-31(48)28(45)29(46)32(54-35)33(49)50/h7,21-32,34-35,42-48H,1,8-18H2,2-6H3,(H,49,50)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39+,40+,41-/m0/s1
InChI Key HNJXWEFPOBKGBH-KWFFTJJESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O14
Molecular Weight 778.90 g/mol
Exact Mass 778.41395665 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

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,12aS,14aR,14bR)-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-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]-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 + 0.7759 77.59%
Caco-2 - 0.8775 87.75%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8789 87.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7522 75.22%
OATP1B3 inhibitior - 0.4725 47.25%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6224 62.24%
BSEP inhibitior - 0.4556 45.56%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate - 0.7724 77.24%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.7537 75.37%
CYP2C9 inhibition - 0.8042 80.42%
CYP2C19 inhibition - 0.8898 88.98%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.8344 83.44%
CYP2C8 inhibition + 0.7508 75.08%
CYP inhibitory promiscuity - 0.9408 94.08%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6503 65.03%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.5545 55.45%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6703 67.03%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.9072 90.72%
skin sensitisation - 0.8950 89.50%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8986 89.86%
Acute Oral Toxicity (c) III 0.7729 77.29%
Estrogen receptor binding + 0.7303 73.03%
Androgen receptor binding + 0.7325 73.25%
Thyroid receptor binding - 0.5830 58.30%
Glucocorticoid receptor binding + 0.6663 66.63%
Aromatase binding + 0.6314 63.14%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.7055 70.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9887 98.87%

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 98.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 90.90% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.26% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.90% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.07% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.52% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.28% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.12% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.03% 92.50%
CHEMBL5028 O14672 ADAM10 83.77% 97.50%
CHEMBL233 P35372 Mu opioid receptor 83.77% 97.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.50% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.34% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.46% 95.89%

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.
Anredera baselloides

Cross-Links

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PubChem 162983365
LOTUS LTS0165678
wikiData Q105030906