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[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] 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 dd23a59a-b50f-45aa-8442-a1ae22135833
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [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] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H42O10/c1-17(2)27(37)42-29-30(4,5)23(14-24(35)39-8)32(7)21-9-11-31(6)22(13-25(36)41-26(31)19-10-12-40-16-19)20(21)15-33(29,28(32)38)43-18(3)34/h10,12,15-17,21-23,26,29H,9,11,13-14H2,1-8H3
InChI Key IQZMMMBJYWYVKW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O10
Molecular Weight 598.70 g/mol
Exact Mass 598.27779753 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.90
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 [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] 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 + 0.9919 99.19%
Caco-2 - 0.7921 79.21%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8180 81.80%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior - 0.5777 57.77%
OATP1B3 inhibitior + 0.8229 82.29%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.8506 85.06%
P-glycoprotein substrate + 0.6788 67.88%
CYP3A4 substrate + 0.7157 71.57%
CYP2C9 substrate - 0.5962 59.62%
CYP2D6 substrate - 0.8407 84.07%
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 + 0.7391 73.91%
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 - 0.8748 87.48%
Skin irritation - 0.6719 67.19%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6460 64.60%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4716 47.16%
Acute Oral Toxicity (c) I 0.6238 62.38%
Estrogen receptor binding + 0.8098 80.98%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding + 0.5930 59.30%
Glucocorticoid receptor binding + 0.8175 81.75%
Aromatase binding + 0.6433 64.33%
PPAR gamma + 0.7936 79.36%
Honey bee toxicity - 0.7166 71.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
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 98.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.89% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.10% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.92% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.33% 82.69%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.80% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.26% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.11% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.65% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.83% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.61% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.53% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 88.24% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.21% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.70% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.06% 94.33%
CHEMBL5028 O14672 ADAM10 85.78% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.74% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.66% 91.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.62% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.04% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.03% 92.97%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.81% 97.28%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.76% 91.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.70% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.67% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.37% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 163100482
LOTUS LTS0150505
wikiData Q104169030