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[(1R,5R,6R,13R,14S,16S)-13-acetyloxy-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]heptadec-11-en-14-yl] (E)-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 56003167-0ef9-40fb-b74f-babfe9c13c09
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,5R,6R,13R,14S,16S)-13-acetyloxy-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]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O10/c1-9-18(2)28(38)43-30-31(4,5)24(15-25(36)40-8)33(7)22-10-12-32(6)23(14-26(37)42-27(32)20-11-13-41-17-20)21(22)16-34(30,29(33)39)44-19(3)35/h9,11,13,16-17,22-24,27,30H,10,12,14-15H2,1-8H3/b18-9+/t22?,23?,24-,27-,30-,32+,33+,34-/m0/s1
InChI Key UMAZUSDJQFBJAR-JLZHRPIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O10
Molecular Weight 610.70 g/mol
Exact Mass 610.27779753 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,5R,6R,13R,14S,16S)-13-acetyloxy-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]heptadec-11-en-14-yl] (E)-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 + 0.9919 99.19%
Caco-2 - 0.7793 77.93%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8180 81.80%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior - 0.5864 58.64%
OATP1B3 inhibitior + 0.8229 82.29%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9941 99.41%
P-glycoprotein inhibitior + 0.8873 88.73%
P-glycoprotein substrate + 0.6810 68.10%
CYP3A4 substrate + 0.7173 71.73%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition + 0.8237 82.37%
CYP2C9 inhibition - 0.8123 81.23%
CYP2C19 inhibition - 0.8196 81.96%
CYP2D6 inhibition - 0.9178 91.78%
CYP1A2 inhibition - 0.8557 85.57%
CYP2C8 inhibition + 0.7522 75.22%
CYP inhibitory promiscuity - 0.6309 63.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4788 47.88%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8774 87.74%
Skin irritation - 0.6719 67.19%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7164 71.64%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5908 59.08%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5225 52.25%
Acute Oral Toxicity (c) I 0.6238 62.38%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.6119 61.19%
Glucocorticoid receptor binding + 0.8242 82.42%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.7769 77.69%
Honey bee toxicity - 0.7045 70.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6300 63.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.41% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.41% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.85% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.70% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.28% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.18% 94.80%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.96% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.78% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.63% 97.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.13% 91.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.42% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.25% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.19% 92.88%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.73% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.04% 93.00%
CHEMBL5028 O14672 ADAM10 83.84% 97.50%
CHEMBL2581 P07339 Cathepsin D 83.64% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 83.24% 92.97%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.78% 89.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.75% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.57% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.21% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.76% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.54% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.22% 95.56%

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

Cross-Links

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PubChem 162966230
LOTUS LTS0031336
wikiData Q103813560