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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

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 14c97838-c442-4f4e-9071-89f326951169
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-40-37(57)35(55)33(53)26(19-49)61-40)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-41-38(31(51)24(50)20-59-41)63-39-36(56)34(54)32(52)25(18-48)60-39/h8,21-22,24-41,48-57H,9-20H2,1-7H3/t21-,22+,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,44+,45-,46-,47+/m1/s1
InChI Key XAHAMCWHNGNRCT-KOTCQDFQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8893 88.93%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8791 87.91%
OATP1B1 inhibitior + 0.7661 76.61%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.5374 53.74%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate - 0.6806 68.06%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7040 70.40%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7190 71.90%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9350 93.50%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7820 78.20%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding - 0.5674 56.74%
Glucocorticoid receptor binding + 0.7120 71.20%
Aromatase binding + 0.6127 61.27%
PPAR gamma + 0.7835 78.35%
Honey bee toxicity - 0.6430 64.30%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5605 56.05%
Fish aquatic toxicity + 0.9411 94.11%

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 97.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.08% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.44% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.55% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.02% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.56% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.18% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.15% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.86% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 84.79% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.16% 96.77%
CHEMBL5028 O14672 ADAM10 82.94% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.82% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.55% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.68% 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.
Neocussonia longipedicellata

Cross-Links

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PubChem 101190561
NPASS NPC215287
LOTUS LTS0005019
wikiData Q105323922