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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] benzoate

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 0a5b2342-15f7-420b-ba72-d665d52d2225
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] benzoate
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)C7=CC=CC=C7)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)C7=CC=CC=C7)C
InChI InChI=1S/C37H42O10/c1-19-24(23-12-13-42-17-23)14-25-30(19)37(6)26(15-29(40)46-25)36(5)28(45-21(3)39)16-27(44-20(2)38)35(4)18-43-31(32(35)36)33(37)47-34(41)22-10-8-7-9-11-22/h7-13,17,24-28,31-33H,14-16,18H2,1-6H3
InChI Key ASXOZSKFUKLCDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O10
Molecular Weight 646.70 g/mol
Exact Mass 646.27779753 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.56
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] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.7689 76.89%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7845 78.45%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.7284 72.84%
OATP1B3 inhibitior + 0.8465 84.65%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.8988 89.88%
P-glycoprotein substrate + 0.5803 58.03%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition + 0.5417 54.17%
CYP2C9 inhibition - 0.7577 75.77%
CYP2C19 inhibition - 0.8110 81.10%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.8217 82.17%
CYP2C8 inhibition + 0.8648 86.48%
CYP inhibitory promiscuity - 0.6432 64.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4621 46.21%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8883 88.83%
Skin irritation - 0.7002 70.02%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8033 80.33%
Micronuclear - 0.5026 50.26%
Hepatotoxicity + 0.6853 68.53%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5743 57.43%
Acute Oral Toxicity (c) I 0.3357 33.57%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding + 0.6340 63.40%
Glucocorticoid receptor binding + 0.8346 83.46%
Aromatase binding + 0.6442 64.42%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.7010 70.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.50% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.76% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.39% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.14% 87.67%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.45% 83.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.93% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.77% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.54% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.40% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.68% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.83% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.66% 96.09%
CHEMBL5028 O14672 ADAM10 84.47% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.84% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 81.26% 92.98%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.17% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.16% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.46% 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 75051982
LOTUS LTS0129489
wikiData Q104918161