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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] (Z)-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 420f7b23-431c-48cf-8832-c09aa9949831
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] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(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) C/C=C(/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/C32H38O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12-14,16,20-21,23,27-28H,9,11,15H2,1-7H3/b17-8-/t20-,21+,23+,27+,28-,31-,32-/m1/s1
InChI Key MKIZJFJIMPCOMB-POJPUXECSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O8
Molecular Weight 550.60 g/mol
Exact Mass 550.25666817 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.45
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] (Z)-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 + 0.9932 99.32%
Caco-2 - 0.6920 69.20%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior - 0.5696 56.96%
OATP1B3 inhibitior + 0.8874 88.74%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.9058 90.58%
P-glycoprotein substrate + 0.6329 63.29%
CYP3A4 substrate + 0.7082 70.82%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition + 0.7911 79.11%
CYP2C9 inhibition - 0.7284 72.84%
CYP2C19 inhibition - 0.7786 77.86%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.8080 80.80%
CYP2C8 inhibition + 0.7364 73.64%
CYP inhibitory promiscuity - 0.5468 54.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4864 48.64%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.6834 68.34%
Skin corrosion - 0.9073 90.73%
Ames mutagenesis - 0.6748 67.48%
Human Ether-a-go-go-Related Gene inhibition + 0.8464 84.64%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5650 56.50%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6079 60.79%
Acute Oral Toxicity (c) I 0.4748 47.48%
Estrogen receptor binding + 0.8380 83.80%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding + 0.6463 64.63%
Glucocorticoid receptor binding + 0.8701 87.01%
Aromatase binding + 0.6150 61.50%
PPAR gamma + 0.8044 80.44%
Honey bee toxicity - 0.7592 75.92%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9922 99.22%

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 99.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.85% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.60% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.74% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.14% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.23% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.69% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.35% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.28% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.73% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.24% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.16% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.64% 91.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.64% 94.80%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.60% 80.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.44% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.20% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.30% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.06% 91.19%

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 162855784
LOTUS LTS0021919
wikiData Q105166017