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2-[2-[[8a-(Hydroxymethyl)-6-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 f0bf5d79-b42b-47c9-bc79-3ffc041de483
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[[8a-(hydroxymethyl)-6-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H80O17/c1-43(2)13-15-48(22-51)16-14-46(6)23(24(48)18-43)9-10-28-45(5)12-11-30(44(3,4)29(45)17-31(59-8)47(28,46)7)63-42-39(65-41-37(58)35(56)33(54)26(19-49)61-41)38(34(55)27(20-50)62-42)64-40-36(57)32(53)25(52)21-60-40/h9,24-42,49-58H,10-22H2,1-8H3
InChI Key PSMYLMVERYGQNX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O17
Molecular Weight 929.10 g/mol
Exact Mass 928.53955108 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[8a-(Hydroxymethyl)-6-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 + 0.6944 69.44%
Caco-2 - 0.8901 89.01%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior - 0.3159 31.59%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7524 75.24%
P-glycoprotein substrate - 0.5566 55.66%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9419 94.19%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.6871 68.71%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.6726 67.26%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7308 73.08%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8908 89.08%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding - 0.5959 59.59%
Glucocorticoid receptor binding + 0.6111 61.11%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.7498 74.98%
Honey bee toxicity - 0.6438 64.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8511 85.11%

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 98.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 89.71% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.26% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.14% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.88% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.58% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.57% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.05% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.85% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.52% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.23% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 80.26% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.14% 96.21%

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 72978068
LOTUS LTS0018431
wikiData Q105214269