PlantaeDB Logo
Login Sign-up

[(9R,13R,14R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-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 25917446-16e0-4eaa-9aa2-5d5946fb7797
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(9R,13R,14R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)25-17-27(36-20(3)33)32(7)24-11-10-23-21(9-13-28(34)38-30(23,4)5)16-22(24)14-15-31(25,32)6/h8-9,13,16,19,23,25-27H,10-12,14-15,17H2,1-7H3/t19-,23+,25?,26+,27+,31+,32+/m0/s1
InChI Key BKBKEBSSMOWKJE-ZXPYDCLXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H42O6
Molecular Weight 522.70 g/mol
Exact Mass 522.29813906 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(9R,13R,14R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.6550 65.50%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8103 81.03%
OATP2B1 inhibitior - 0.7160 71.60%
OATP1B1 inhibitior + 0.7773 77.73%
OATP1B3 inhibitior + 0.8634 86.34%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9727 97.27%
P-glycoprotein inhibitior + 0.8954 89.54%
P-glycoprotein substrate + 0.5514 55.14%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9139 91.39%
CYP3A4 inhibition - 0.7913 79.13%
CYP2C9 inhibition - 0.8467 84.67%
CYP2C19 inhibition - 0.8993 89.93%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8073 80.73%
CYP2C8 inhibition + 0.6804 68.04%
CYP inhibitory promiscuity - 0.8968 89.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6470 64.70%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.5372 53.72%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7450 74.50%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.7108 71.08%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6811 68.11%
Acute Oral Toxicity (c) III 0.6339 63.39%
Estrogen receptor binding + 0.8240 82.40%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding + 0.6049 60.49%
Glucocorticoid receptor binding + 0.8725 87.25%
Aromatase binding + 0.7918 79.18%
PPAR gamma + 0.7134 71.34%
Honey bee toxicity - 0.7585 75.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9950 99.50%

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 98.88% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.02% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.39% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.68% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.43% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.70% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.57% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.43% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.38% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 88.77% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.61% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.58% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.26% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.61% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.15% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.06% 81.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.42% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.83% 100.00%
CHEMBL5028 O14672 ADAM10 83.14% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.89% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 82.63% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.63% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.84% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.80% 93.00%

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 86573026
LOTUS LTS0161797
wikiData Q104937485