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[(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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-methylpropanoate

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 c8a6a52f-a0d3-4524-9147-ea03240389be
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40O9/c1-15(2)27(35)40-26-18-12-17-19(31(6,24(18)34)23(29(26,3)4)22(33)28(36)37-7)8-10-30(5)20(17)13-21(32)39-25(30)16-9-11-38-14-16/h9,11-12,14-15,18-20,22-23,25-26,33H,8,10,13H2,1-7H3/t18-,19+,20+,22-,23+,25+,26-,30-,31-/m1/s1
InChI Key OMJVPONPQYCUTD-IUFUNHPJSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O9
Molecular Weight 556.60 g/mol
Exact Mass 556.26723285 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 9
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 [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.7787 77.87%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8116 81.16%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior - 0.4786 47.86%
OATP1B3 inhibitior - 0.2463 24.63%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8297 82.97%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.6040 60.40%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition + 0.7960 79.60%
CYP2C9 inhibition - 0.8252 82.52%
CYP2C19 inhibition - 0.8781 87.81%
CYP2D6 inhibition - 0.9248 92.48%
CYP1A2 inhibition - 0.7973 79.73%
CYP2C8 inhibition + 0.6097 60.97%
CYP inhibitory promiscuity - 0.8642 86.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4268 42.68%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.6371 63.71%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4532 45.32%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5106 51.06%
skin sensitisation - 0.8504 85.04%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6585 65.85%
Acute Oral Toxicity (c) I 0.6341 63.41%
Estrogen receptor binding + 0.7840 78.40%
Androgen receptor binding + 0.7069 70.69%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.8079 80.79%
Aromatase binding + 0.6049 60.49%
PPAR gamma + 0.7738 77.38%
Honey bee toxicity - 0.7536 75.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9936 99.36%

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 98.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.53% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.06% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.19% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.67% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.22% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.92% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.77% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 85.52% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 85.16% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.39% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.31% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.19% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.48% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.80% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.71% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.89% 96.38%
CHEMBL5028 O14672 ADAM10 80.78% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.68% 92.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.66% 83.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.48% 93.03%

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.
Swietenia humilis
Swietenia macrophylla
Swietenia mahagoni

Cross-Links

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PubChem 20056336
LOTUS LTS0099356
wikiData Q105194354