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[10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate

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 2a69b213-5795-435c-9bd6-aeeaceb87e3c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O18/c1-22(51)62-32-17-47(8)23(24-15-43(2,3)16-30(53)48(24,32)21-50)9-10-29-45(6)13-12-31(44(4,5)28(45)11-14-46(29,47)7)65-40-38(59)35(56)27(20-61-40)64-42-39(36(57)34(55)26(18-49)63-42)66-41-37(58)33(54)25(52)19-60-41/h9,24-42,49-50,52-59H,10-21H2,1-8H3
InChI Key DVULXMQVCRHLLD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.40
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate

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 - 0.8861 88.61%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7215 72.15%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8555 85.55%
P-glycoprotein inhibitior + 0.7513 75.13%
P-glycoprotein substrate - 0.5893 58.93%
CYP3A4 substrate + 0.7405 74.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
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 + 0.7170 71.70%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7109 71.09%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8026 80.26%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8166 81.66%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding - 0.5116 51.16%
Glucocorticoid receptor binding + 0.7232 72.32%
Aromatase binding + 0.6541 65.41%
PPAR gamma + 0.7973 79.73%
Honey bee toxicity - 0.6270 62.70%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5550 55.50%
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 98.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.35% 96.77%
CHEMBL2581 P07339 Cathepsin D 91.11% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.06% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.30% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.20% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.71% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.99% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.86% 94.33%
CHEMBL5028 O14672 ADAM10 84.85% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.42% 97.28%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.20% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.07% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.45% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.88% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 162854156
LOTUS LTS0108101
wikiData Q104990360