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(2R,3S,4S,5R,6S)-2-[(2S,3S,4S,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[[(4aS,6aR,6aS,6bR,8aR,10R,12S,12aS,13R,14bR)-10,12,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 f7467bb4-bf02-4220-adbc-c68b015af1bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3S,4S,5R,6S)-2-[(2S,3S,4S,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[[(4aS,6aR,6aS,6bR,8aR,10R,12S,12aS,13R,14bR)-10,12,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H80O19/c1-43(2)10-12-48(13-11-45(5)21(22(48)16-43)14-23(52)39-46(45,6)9-8-27-44(3,4)28(53)15-29(54)47(27,39)7)20-62-41-37(34(59)31(56)25(18-50)64-41)67-42-38(35(60)32(57)26(19-51)65-42)66-40-36(61)33(58)30(55)24(17-49)63-40/h14,22-42,49-61H,8-13,15-20H2,1-7H3/t22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39-,40-,41+,42+,45-,46-,47-,48-/m1/s1
InChI Key VDURSZKGTMOAHE-MJLIXBCOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O19
Molecular Weight 961.10 g/mol
Exact Mass 960.52938032 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6S)-2-[(2S,3S,4S,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[[(4aS,6aR,6aS,6bR,8aR,10R,12S,12aS,13R,14bR)-10,12,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8898 88.98%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8056 80.56%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.5649 56.49%
P-glycoprotein inhibitior + 0.7474 74.74%
P-glycoprotein substrate - 0.6582 65.82%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6663 66.63%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8364 83.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7930 79.30%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7552 75.52%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6958 69.58%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7667 76.67%
Androgen receptor binding + 0.7414 74.14%
Thyroid receptor binding - 0.5520 55.20%
Glucocorticoid receptor binding + 0.6196 61.96%
Aromatase binding + 0.6385 63.85%
PPAR gamma + 0.7535 75.35%
Honey bee toxicity - 0.6687 66.87%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9174 91.74%

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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.87% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.78% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.47% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.84% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.00% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.73% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 80.99% 95.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163006217
LOTUS LTS0023862
wikiData Q105284389