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[(1R,2S,5R,6R,13S,14R,16S)-6-(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]heptadeca-9,11-dien-14-yl] 2-methylprop-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 cc3a7b79-3c43-4c40-9c9e-6ff7d25bca38
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,2S,5R,6R,13S,14R,16S)-6-(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]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate
SMILES (Canonical) CC(=C)C(=O)OC1C2C=C3C(CCC4(C3=CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) CC(=C)C(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
InChI InChI=1S/C31H36O8/c1-16(2)28(35)39-27-19-12-18-20(31(6,25(19)34)22(29(27,3)4)14-23(32)36-7)8-10-30(5)21(18)13-24(33)38-26(30)17-9-11-37-15-17/h9,11-13,15,19-20,22,26-27H,1,8,10,14H2,2-7H3/t19-,20+,22+,26+,27-,30-,31-/m1/s1
InChI Key WITTXQPTGBKBPK-SYXQNQRMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H36O8
Molecular Weight 536.60 g/mol
Exact Mass 536.24101810 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 8
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 [(1R,2S,5R,6R,13S,14R,16S)-6-(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]heptadeca-9,11-dien-14-yl] 2-methylprop-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 + 0.9915 99.15%
Caco-2 - 0.7409 74.09%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7869 78.69%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior - 0.5414 54.14%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9874 98.74%
P-glycoprotein inhibitior + 0.8757 87.57%
P-glycoprotein substrate + 0.6503 65.03%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 0.8151 81.51%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.8595 85.95%
CYP2C9 inhibition - 0.7180 71.80%
CYP2C19 inhibition - 0.7310 73.10%
CYP2D6 inhibition - 0.9203 92.03%
CYP1A2 inhibition - 0.7483 74.83%
CYP2C8 inhibition + 0.7552 75.52%
CYP inhibitory promiscuity - 0.5790 57.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5255 52.55%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8763 87.63%
Skin irritation - 0.6764 67.64%
Skin corrosion - 0.9058 90.58%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8132 81.32%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5877 58.77%
skin sensitisation - 0.7858 78.58%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5612 56.12%
Acute Oral Toxicity (c) I 0.4063 40.63%
Estrogen receptor binding + 0.8390 83.90%
Androgen receptor binding + 0.7084 70.84%
Thyroid receptor binding + 0.6780 67.80%
Glucocorticoid receptor binding + 0.8597 85.97%
Aromatase binding + 0.6765 67.65%
PPAR gamma + 0.8171 81.71%
Honey bee toxicity - 0.7631 76.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9961 99.61%

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 99.25% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.43% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.64% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.41% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.84% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 91.22% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.20% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.81% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.29% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.79% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.04% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.99% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.73% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.32% 94.80%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.23% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.28% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.35% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.32% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.62% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.62% 94.00%

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.
Xylocarpus granatum

Cross-Links

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PubChem 44613906
LOTUS LTS0048065
wikiData Q105306514