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[17,19-Diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 3-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 c586cf64-f2a0-4e4f-af9e-38b1bf3687fc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 3-methylbut-2-enoate
SMILES (Canonical) CC1=C2C(CC1C3=COC=C3)OC(=O)CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)C=C(C)C)C
SMILES (Isomeric) CC1=C2C(CC1C3=COC=C3)OC(=O)CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)C=C(C)C)C
InChI InChI=1S/C35H44O10/c1-17(2)11-27(38)45-32-30-31-33(6,16-41-30)25(42-19(4)36)14-26(43-20(5)37)34(31,7)24-13-28(39)44-23-12-22(21-9-10-40-15-21)18(3)29(23)35(24,32)8/h9-11,15,22-26,30-32H,12-14,16H2,1-8H3
InChI Key IHZVQPJZVJIUHE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O10
Molecular Weight 624.70 g/mol
Exact Mass 624.29344760 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17,19-Diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 3-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 + 0.9963 99.63%
Caco-2 - 0.7678 76.78%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8195 81.95%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.7430 74.30%
OATP1B3 inhibitior - 0.2447 24.47%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8844 88.44%
P-glycoprotein substrate + 0.6242 62.42%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition + 0.5904 59.04%
CYP2C9 inhibition - 0.6349 63.49%
CYP2C19 inhibition - 0.7180 71.80%
CYP2D6 inhibition - 0.9366 93.66%
CYP1A2 inhibition - 0.8306 83.06%
CYP2C8 inhibition + 0.8080 80.80%
CYP inhibitory promiscuity - 0.6248 62.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4614 46.14%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8911 89.11%
Skin irritation - 0.7131 71.31%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7961 79.61%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8010 80.10%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5168 51.68%
Acute Oral Toxicity (c) I 0.3659 36.59%
Estrogen receptor binding + 0.8358 83.58%
Androgen receptor binding + 0.7176 71.76%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.8571 85.71%
Aromatase binding + 0.7103 71.03%
PPAR gamma + 0.7941 79.41%
Honey bee toxicity - 0.6081 60.81%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.44% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.61% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.16% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.64% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.77% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.48% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.77% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.15% 81.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.91% 95.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.69% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.97% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.19% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 85.29% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.02% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.98% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.88% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.79% 83.10%
CHEMBL221 P23219 Cyclooxygenase-1 81.44% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.11% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 80.18% 97.79%

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.
Melia azedarach

Cross-Links

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PubChem 163041680
LOTUS LTS0057933
wikiData Q105113328