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[2,8,22-Triacetyloxy-19-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-(furan-3-yl)-3,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate

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 5b33a20e-f21d-437b-9e09-4f93e09af039
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [2,8,22-triacetyloxy-19-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-(furan-3-yl)-3,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H48O20/c1-16(2)28(47)58-39-31(56-20(6)45)33(7)14-38(39,50)34(8,23(33)22(29(48)51-10)53-17(3)42)40-26(54-18(4)43)24(46)36-15-37(36,41(40)32(39)59-35(9,60-40)61-41)27(55-19(5)44)30(49)57-25(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,46,50H,14-15H2,1-10H3
InChI Key STBCFFTVWGUOPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48O20
Molecular Weight 860.80 g/mol
Exact Mass 860.27389392 g/mol
Topological Polar Surface Area (TPSA) 265.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 20
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,8,22-Triacetyloxy-19-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-(furan-3-yl)-3,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9707 97.07%
Caco-2 - 0.8465 84.65%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6283 62.83%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.7179 71.79%
OATP1B3 inhibitior - 0.3162 31.62%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9520 95.20%
P-glycoprotein inhibitior + 0.8019 80.19%
P-glycoprotein substrate + 0.7563 75.63%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8321 83.21%
CYP3A4 inhibition + 0.7439 74.39%
CYP2C9 inhibition - 0.7739 77.39%
CYP2C19 inhibition - 0.7992 79.92%
CYP2D6 inhibition - 0.8994 89.94%
CYP1A2 inhibition - 0.8518 85.18%
CYP2C8 inhibition + 0.7161 71.61%
CYP inhibitory promiscuity - 0.8728 87.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4520 45.20%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8939 89.39%
Skin irritation - 0.7506 75.06%
Skin corrosion - 0.9109 91.09%
Ames mutagenesis + 0.5122 51.22%
Human Ether-a-go-go-Related Gene inhibition + 0.6876 68.76%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8492 84.92%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5904 59.04%
Acute Oral Toxicity (c) I 0.3725 37.25%
Estrogen receptor binding + 0.7708 77.08%
Androgen receptor binding + 0.7771 77.71%
Thyroid receptor binding + 0.6154 61.54%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6810 68.10%
PPAR gamma + 0.7687 76.87%
Honey bee toxicity - 0.6037 60.37%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9518 95.18%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.87% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.96% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.56% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.76% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.49% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.82% 91.19%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.98% 92.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.66% 95.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.54% 91.38%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.52% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.94% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.27% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.95% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.38% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.11% 86.33%

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.
Chukrasia tabularis

Cross-Links

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PubChem 162885372
LOTUS LTS0044516
wikiData Q105260113