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[5-Acetyloxy-4a-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate

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 17bcd4ee-0082-4259-bf8a-0a9a95a3afe0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-acetyloxy-4a-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C)O)C)COC6C(C(C(O6)CO)O)O)OC(=O)C(=CC)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C)O)C)COC6C(C(C(O6)CO)O)O)OC(=O)C(=CC)C
InChI InChI=1S/C47H72O12/c1-13-25(3)39(53)58-37-38(59-40(54)26(4)14-2)47(24-55-41-36(52)35(51)30(23-48)57-41)29(21-42(37,6)7)28-15-16-32-44(10)19-18-33(50)43(8,9)31(44)17-20-45(32,11)46(28,12)22-34(47)56-27(5)49/h13-15,29-38,41,48,50-52H,16-24H2,1-12H3
InChI Key OFKUJHJJCQCWLX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O12
Molecular Weight 829.10 g/mol
Exact Mass 828.50237773 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.12
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Acetyloxy-4a-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9262 92.62%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8625 86.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7836 78.36%
OATP1B3 inhibitior + 0.8563 85.63%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9764 97.64%
P-glycoprotein inhibitior + 0.7965 79.65%
P-glycoprotein substrate - 0.6176 61.76%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition - 0.7578 75.78%
CYP2C9 inhibition - 0.7282 72.82%
CYP2C19 inhibition - 0.8779 87.79%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.8659 86.59%
CYP2C8 inhibition + 0.6779 67.79%
CYP inhibitory promiscuity - 0.9140 91.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5316 53.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9100 91.00%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7078 70.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7402 74.02%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7171 71.71%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4777 47.77%
Acute Oral Toxicity (c) III 0.6970 69.70%
Estrogen receptor binding + 0.7287 72.87%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.5261 52.61%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.8045 80.45%
Honey bee toxicity - 0.6943 69.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9848 98.48%

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 98.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.31% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.35% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.95% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.03% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.32% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.07% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.53% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.09% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.82% 95.56%
CHEMBL2581 P07339 Cathepsin D 84.69% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.60% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.06% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.98% 100.00%
CHEMBL5028 O14672 ADAM10 82.63% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.54% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 81.44% 94.75%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.60% 91.65%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.55% 89.67%

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.
Planchonia careya

Cross-Links

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PubChem 162878404
LOTUS LTS0218904
wikiData Q105191183