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[(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-5-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-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 2f3119d0-d0fe-499b-90a9-1b359e09bbd7
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-5-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(CC5C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C(C[C@@H]5C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
InChI InChI=1S/C34H44O9/c1-9-17(2)31(37)42-24-14-23(41-19(4)35)32(5)16-40-28-29(32)33(24,6)22(13-25(36)38-8)34(7)26-18(3)12-21(20-10-11-39-15-20)27(26)43-30(28)34/h9-11,15,21-24,27-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24+,27-,28-,29+,30-,32-,33+,34-/m1/s1
InChI Key IWERWMCSIQZTFD-GNIJKUFRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44O9
Molecular Weight 596.70 g/mol
Exact Mass 596.29853298 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 5.29
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-5-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-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 + 0.9959 99.59%
Caco-2 - 0.7307 73.07%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7912 79.12%
OATP2B1 inhibitior - 0.7212 72.12%
OATP1B1 inhibitior - 0.3191 31.91%
OATP1B3 inhibitior + 0.9115 91.15%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9912 99.12%
P-glycoprotein inhibitior + 0.8701 87.01%
P-glycoprotein substrate + 0.7167 71.67%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8924 89.24%
CYP3A4 inhibition + 0.6170 61.70%
CYP2C9 inhibition - 0.7943 79.43%
CYP2C19 inhibition - 0.8412 84.12%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.8859 88.59%
CYP2C8 inhibition + 0.8075 80.75%
CYP inhibitory promiscuity - 0.5319 53.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4433 44.33%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8911 89.11%
Skin irritation - 0.7001 70.01%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8194 81.94%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5182 51.82%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.6816 68.16%
Acute Oral Toxicity (c) I 0.5488 54.88%
Estrogen receptor binding + 0.8179 81.79%
Androgen receptor binding + 0.6936 69.36%
Thyroid receptor binding + 0.6122 61.22%
Glucocorticoid receptor binding + 0.8182 81.82%
Aromatase binding + 0.7248 72.48%
PPAR gamma + 0.7833 78.33%
Honey bee toxicity - 0.6387 63.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7100 71.00%
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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.15% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.54% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.48% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.77% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.90% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 88.36% 94.73%
CHEMBL5028 O14672 ADAM10 88.12% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.10% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.85% 85.14%
CHEMBL2581 P07339 Cathepsin D 85.60% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.48% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.28% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.00% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.78% 91.07%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.43% 89.44%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.92% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.71% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.74% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.63% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.31% 100.00%

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.
Melia azedarach

Cross-Links

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PubChem 163188079
LOTUS LTS0243165
wikiData Q105121565