PlantaeDB Logo
Login Sign-up

[9,9,14,18-Tetramethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7,20-dioxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-15-yl] acetate

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

Top
Internal ID efbd68cd-c763-42a6-8ddf-35d7c94dd2ed
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [9,9,14,18-tetramethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7,20-dioxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-15-yl] acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CC(C3(C2(CC(=O)C4=C3CCC5C(OC(=O)C=CC56C4O6)(C)C)C)C)OC(=O)C
SMILES (Isomeric) CC1=CCC(OC1=O)C(C)C2CC(C3(C2(CC(=O)C4=C3CCC5C(OC(=O)C=CC56C4O6)(C)C)C)C)OC(=O)C
InChI InChI=1S/C32H40O8/c1-16-8-10-22(38-28(16)36)17(2)20-14-24(37-18(3)33)31(7)19-9-11-23-29(4,5)39-25(35)12-13-32(23)27(40-32)26(19)21(34)15-30(20,31)6/h8,12-13,17,20,22-24,27H,9-11,14-15H2,1-7H3
InChI Key CKUAGNVFVXEMKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H40O8
Molecular Weight 552.70 g/mol
Exact Mass 552.27231823 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [9,9,14,18-Tetramethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7,20-dioxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-15-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9853 98.53%
Caco-2 - 0.7415 74.15%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7692 76.92%
OATP2B1 inhibitior - 0.5826 58.26%
OATP1B1 inhibitior + 0.8001 80.01%
OATP1B3 inhibitior + 0.9135 91.35%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9627 96.27%
P-glycoprotein inhibitior + 0.8684 86.84%
P-glycoprotein substrate + 0.5751 57.51%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9003 90.03%
CYP3A4 inhibition - 0.8085 80.85%
CYP2C9 inhibition - 0.7825 78.25%
CYP2C19 inhibition - 0.8772 87.72%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.6833 68.33%
CYP2C8 inhibition + 0.6850 68.50%
CYP inhibitory promiscuity - 0.9007 90.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6293 62.93%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.5622 56.22%
Skin corrosion - 0.9037 90.37%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3596 35.96%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5051 50.51%
skin sensitisation - 0.7182 71.82%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8563 85.63%
Acute Oral Toxicity (c) III 0.4522 45.22%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding + 0.6131 61.31%
Glucocorticoid receptor binding + 0.8493 84.93%
Aromatase binding + 0.7934 79.34%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.7664 76.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9942 99.42%

Targets

Top

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 98.01% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.92% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.14% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.55% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.47% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.27% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.61% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.50% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.79% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.85% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.66% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 86.02% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.76% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.69% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.17% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.38% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.36% 95.89%
CHEMBL5028 O14672 ADAM10 83.33% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.88% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.21% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.11% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.77% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.03% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.86% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 80.80% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.53% 100.00%

Plants that contains it

Top
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

Top
PubChem 162814325
LOTUS LTS0212368
wikiData Q103817823