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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,14b-tetramethyl-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 149321f8-e693-4ba3-b3c0-06615790fa70
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,14b-tetramethyl-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/C41H60O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,18,21-32,34-35,42,44-49H,1,7-17H2,2-5H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1
InChI Key ZUZICJRUDMZHKC-GUZNCPQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O15
Molecular Weight 792.90 g/mol
Exact Mass 792.39322120 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,14b-tetramethyl-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 + 0.7195 71.95%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7989 79.89%
OATP1B3 inhibitior - 0.3426 34.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5702 57.02%
BSEP inhibitior + 0.6377 63.77%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate - 0.6694 66.94%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.7803 78.03%
CYP2C9 inhibition - 0.8878 88.78%
CYP2C19 inhibition - 0.9116 91.16%
CYP2D6 inhibition - 0.9535 95.35%
CYP1A2 inhibition - 0.8407 84.07%
CYP2C8 inhibition + 0.7582 75.82%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6551 65.51%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9093 90.93%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9413 94.13%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7390 73.90%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9174 91.74%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8616 86.16%
Acute Oral Toxicity (c) III 0.7004 70.04%
Estrogen receptor binding + 0.7627 76.27%
Androgen receptor binding + 0.7452 74.52%
Thyroid receptor binding - 0.5633 56.33%
Glucocorticoid receptor binding + 0.6904 69.04%
Aromatase binding + 0.6031 60.31%
PPAR gamma + 0.7339 73.39%
Honey bee toxicity - 0.7186 71.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9848 98.48%

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 97.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.18% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.78% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.22% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 89.88% 98.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.01% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.62% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.53% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.18% 97.09%
CHEMBL233 P35372 Mu opioid receptor 85.90% 97.93%
CHEMBL5028 O14672 ADAM10 84.61% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.44% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.63% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.61% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.96% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.80% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.42% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.06% 100.00%

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.
Salicornia depressa
Salicornia europaea

Cross-Links

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PubChem 70694509
NPASS NPC31193
ChEMBL CHEMBL2043375
LOTUS LTS0049702
wikiData Q105384184