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[5-Acetyloxy-2-methyl-4-(2-methylbut-2-enoyloxy)-6-[[4,5,10-triacetyloxy-4a,9-bis(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]oxan-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 fa0a1886-4b56-4805-8c4f-36a43bcf7dc7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-acetyloxy-2-methyl-4-(2-methylbut-2-enoyloxy)-6-[[4,5,10-triacetyloxy-4a,9-bis(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)OC(=O)C)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3OC(=O)C)C)C)(C)COC(=O)C)OC(=O)C)C)COC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)OC(=O)C)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3OC(=O)C)C)C)(C)COC(=O)C)OC(=O)C)C)COC(=O)C)OC(=O)C)C
InChI InChI=1S/C58H84O18/c1-18-30(3)50(65)74-45-32(5)69-52(47(72-37(10)63)46(45)75-51(66)31(4)19-2)76-48-49(73-38(11)64)58(29-68-34(7)60)40(26-53(48,12)13)39-20-21-42-54(14)24-23-43(70-35(8)61)55(15,28-67-33(6)59)41(54)22-25-56(42,16)57(39,17)27-44(58)71-36(9)62/h18-20,32,40-49,52H,21-29H2,1-17H3
InChI Key IVELNPPCIIBVRQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H84O18
Molecular Weight 1069.30 g/mol
Exact Mass 1068.56576583 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 8.34
H-Bond Acceptor 18
H-Bond Donor 0
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Acetyloxy-2-methyl-4-(2-methylbut-2-enoyloxy)-6-[[4,5,10-triacetyloxy-4a,9-bis(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]oxan-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 + 0.9740 97.40%
Caco-2 - 0.8542 85.42%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8434 84.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7682 76.82%
OATP1B3 inhibitior + 0.8585 85.85%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.7653 76.53%
P-glycoprotein substrate + 0.5458 54.58%
CYP3A4 substrate + 0.7284 72.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8886 88.86%
CYP2C9 inhibition - 0.8772 87.72%
CYP2C19 inhibition - 0.8417 84.17%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.7824 78.24%
CYP2C8 inhibition + 0.7075 70.75%
CYP inhibitory promiscuity - 0.8686 86.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6049 60.49%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.6421 64.21%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.6178 61.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7566 75.66%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.7267 72.67%
skin sensitisation - 0.8213 82.13%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.6558 65.58%
Acute Oral Toxicity (c) III 0.6135 61.35%
Estrogen receptor binding + 0.7560 75.60%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.6231 62.31%
Glucocorticoid receptor binding + 0.8082 80.82%
Aromatase binding + 0.6698 66.98%
PPAR gamma + 0.8116 81.16%
Honey bee toxicity - 0.7214 72.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9894 98.94%

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
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 98.71% 91.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.67% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.06% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 87.57% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.18% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.10% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.52% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.29% 86.33%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 84.60% 98.57%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.36% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.21% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.65% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.43% 94.00%
CHEMBL5028 O14672 ADAM10 82.64% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.37% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.10% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.88% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.32% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.91% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 80.45% 94.73%

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.
Napoleonaea imperialis

Cross-Links

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PubChem 163018365
LOTUS LTS0127722
wikiData Q105120992