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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] (2R)-2-methylbutanoate

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 935294ee-0578-4957-9583-69c12a27517d
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] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h10,12-13,15-16,19-21,23-24,26-27,34H,8-9,11,14H2,1-7H3/t16-,19-,20+,21+,23-,24+,26+,27-,31-,32-/m1/s1
InChI Key AKVIKOHFNOZMCC-DWYXJJPNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O9
Molecular Weight 570.70 g/mol
Exact Mass 570.28288291 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

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] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.7540 75.40%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7501 75.01%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior - 0.4511 45.11%
OATP1B3 inhibitior - 0.3821 38.21%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8825 88.25%
P-glycoprotein inhibitior + 0.7635 76.35%
P-glycoprotein substrate + 0.6595 65.95%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition + 0.8615 86.15%
CYP2C9 inhibition - 0.7836 78.36%
CYP2C19 inhibition - 0.8262 82.62%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.8607 86.07%
CYP2C8 inhibition + 0.6592 65.92%
CYP inhibitory promiscuity - 0.7044 70.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4524 45.24%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.6323 63.23%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6724 67.24%
Human Ether-a-go-go-Related Gene inhibition - 0.3748 37.48%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5106 51.06%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8294 82.94%
Acute Oral Toxicity (c) I 0.5513 55.13%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.7102 71.02%
Thyroid receptor binding + 0.5483 54.83%
Glucocorticoid receptor binding + 0.8226 82.26%
Aromatase binding + 0.6261 62.61%
PPAR gamma + 0.7390 73.90%
Honey bee toxicity - 0.7800 78.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9958 99.58%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 98.05% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.90% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.31% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 92.05% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.74% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.79% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.21% 92.62%
CHEMBL299 P17252 Protein kinase C alpha 86.76% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.63% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.21% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.02% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.82% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.48% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.78% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.76% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 83.27% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.55% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.30% 97.14%

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 mahagoni

Cross-Links

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PubChem 163073249
LOTUS LTS0210624
wikiData Q104913875