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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 a0960f7e-06f7-402a-b905-89d43c1f16aa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H98O24/c1-24-34(61)39(66)44(71)49(76-24)75-23-30-38(65)43(70)48(83-51-46(73)41(68)36(63)26(3)78-51)53(80-30)84-54(74)60-20-18-55(5,6)22-29(60)28-12-13-32-57(9)16-15-33(56(7,8)31(57)14-17-59(32,11)58(28,10)19-21-60)81-52-47(42(69)37(64)27(4)79-52)82-50-45(72)40(67)35(62)25(2)77-50/h12,24-27,29-53,61-73H,13-23H2,1-11H3/t24-,25+,26+,27-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,57+,58-,59-,60+/m1/s1
InChI Key UYTPORHNVQVGRX-PXUAPPAUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98O24
Molecular Weight 1203.40 g/mol
Exact Mass 1202.64480399 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 24
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 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 + 0.8557 85.57%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8875 88.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8029 80.29%
OATP1B3 inhibitior - 0.4647 46.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.9081 90.81%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate - 0.7539 75.39%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.8457 84.57%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.6790 67.90%
CYP inhibitory promiscuity - 0.9112 91.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6525 65.25%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.5758 57.58%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7301 73.01%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8947 89.47%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.9334 93.34%
Acute Oral Toxicity (c) III 0.7136 71.36%
Estrogen receptor binding + 0.7630 76.30%
Androgen receptor binding + 0.7360 73.60%
Thyroid receptor binding + 0.5979 59.79%
Glucocorticoid receptor binding + 0.7909 79.09%
Aromatase binding + 0.6643 66.43%
PPAR gamma + 0.8194 81.94%
Honey bee toxicity - 0.6896 68.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9825 98.25%

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 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.31% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.89% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.00% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.68% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.93% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.54% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 85.56% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.10% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.39% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.79% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.45% 95.50%

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.
Xerospermum noronhianum

Cross-Links

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PubChem 44541444
LOTUS LTS0010464
wikiData Q105281933