[6-(2-hydroxy-5-oxo-2H-furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate

Details

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Internal ID 9047ef14-4e15-4213-82fb-abda8b331b8f
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [6-(2-hydroxy-5-oxo-2H-furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=CC(=O)OC5O)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=CC(=O)OC5O)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
InChI InChI=1S/C32H40O10/c1-8-15(2)28(37)42-26-17-11-16-19(32(6,25(17)36)21(30(26,3)4)14-22(33)39-7)9-10-31(5)20(16)13-24(35)40-27(31)18-12-23(34)41-29(18)38/h8,11-12,17,19-21,26-27,29,38H,9-10,13-14H2,1-7H3
InChI Key AYQZTSSHVBADHQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O10
Molecular Weight 584.70 g/mol
Exact Mass 584.26214747 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.36
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(2-hydroxy-5-oxo-2H-furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-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 + 0.9877 98.77%
Caco-2 - 0.7731 77.31%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8398 83.98%
OATP2B1 inhibitior - 0.5762 57.62%
OATP1B1 inhibitior - 0.3800 38.00%
OATP1B3 inhibitior + 0.8145 81.45%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9726 97.26%
P-glycoprotein inhibitior + 0.8314 83.14%
P-glycoprotein substrate + 0.6176 61.76%
CYP3A4 substrate + 0.7127 71.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.5402 54.02%
CYP2C9 inhibition - 0.8229 82.29%
CYP2C19 inhibition - 0.9257 92.57%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.8817 88.17%
CYP2C8 inhibition + 0.5745 57.45%
CYP inhibitory promiscuity - 0.8519 85.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5047 50.47%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.5930 59.30%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4390 43.90%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5314 53.14%
Acute Oral Toxicity (c) I 0.6385 63.85%
Estrogen receptor binding + 0.8242 82.42%
Androgen receptor binding + 0.6896 68.96%
Thyroid receptor binding + 0.5522 55.22%
Glucocorticoid receptor binding + 0.8369 83.69%
Aromatase binding + 0.7084 70.84%
PPAR gamma + 0.7340 73.40%
Honey bee toxicity - 0.6906 69.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9885 98.85%

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 98.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.63% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.20% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.22% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.28% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.16% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.79% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.33% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.09% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.26% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.38% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.04% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.54% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.11% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.80% 97.53%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.68% 100.00%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.90% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 82.73% 92.50%

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.
Xylocarpus granatum

Cross-Links

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PubChem 75082714
LOTUS LTS0003552
wikiData Q104921327