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[5,10-Diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-4a-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-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 9725cc5d-2dba-424b-9ee6-7de803025e2a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5,10-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-4a-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H78O16/c1-16-28(2)46(60)69-41-24-48(9,10)23-36-35-17-18-39-50(13)21-20-40(63-30(4)55)49(11,12)38(50)19-22-51(39,14)52(35,15)25-42(64-31(5)56)53(36,41)27-62-47-45(67-34(8)59)44(66-33(7)58)43(65-32(6)57)37(68-47)26-61-29(3)54/h16-17,36-45,47H,18-27H2,1-15H3
InChI Key PPYDVUXCQXQQGA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H78O16
Molecular Weight 971.20 g/mol
Exact Mass 970.52898640 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.85
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,10-Diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-4a-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-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 - 0.8505 85.05%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8434 84.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7314 73.14%
OATP1B3 inhibitior + 0.8585 85.85%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.7861 78.61%
P-glycoprotein substrate - 0.6332 63.32%
CYP3A4 substrate + 0.7258 72.58%
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 + 0.7146 71.46%
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 - 0.9012 90.12%
Skin irritation - 0.6421 64.21%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.6778 67.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6696 66.96%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.8324 83.24%
skin sensitisation - 0.8213 82.13%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6229 62.29%
Acute Oral Toxicity (c) III 0.6135 61.35%
Estrogen receptor binding + 0.7761 77.61%
Androgen receptor binding + 0.7363 73.63%
Thyroid receptor binding + 0.5809 58.09%
Glucocorticoid receptor binding + 0.8035 80.35%
Aromatase binding + 0.6697 66.97%
PPAR gamma + 0.7980 79.80%
Honey bee toxicity - 0.7192 71.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5445 54.45%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.98% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.42% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 88.08% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 87.90% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.91% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.67% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.54% 95.89%
CHEMBL5957 P21589 5'-nucleotidase 85.04% 97.78%
CHEMBL5028 O14672 ADAM10 84.13% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.32% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.07% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.03% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.97% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.54% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.63% 89.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.20% 91.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.04% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.77% 86.33%
CHEMBL4208 P20618 Proteasome component C5 80.15% 90.00%

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.
Maesa chisia

Cross-Links

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PubChem 162848142
LOTUS LTS0209168
wikiData Q105213102