PlantaeDB Logo
Login Sign-up

[(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] 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

Top
Internal ID d9ff4371-372c-4ee6-8afe-69b38cbaa561
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
IUPAC Name [(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H36O9/c1-8-12(3)22(28)32-19-17-15(6)24(30)33-20(17)21(34-23(29)13(4)9-2)25(7,31)11-16(26)10-14(5)18(19)27/h8,13-14,16-17,19-21,26,31H,6,9-11H2,1-5,7H3/t13?,14-,16-,17-,19-,20+,21-,25-/m0/s1
InChI Key NAOJFCUVTXMIRE-PODICPJISA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H36O9
Molecular Weight 480.50 g/mol
Exact Mass 480.23593272 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.03
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9349 93.49%
Caco-2 - 0.7330 73.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4028 40.28%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6705 67.05%
P-glycoprotein inhibitior + 0.7133 71.33%
P-glycoprotein substrate + 0.5590 55.90%
CYP3A4 substrate + 0.6624 66.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9068 90.68%
CYP3A4 inhibition + 0.5698 56.98%
CYP2C9 inhibition - 0.7984 79.84%
CYP2C19 inhibition - 0.7819 78.19%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.8129 81.29%
CYP2C8 inhibition + 0.4512 45.12%
CYP inhibitory promiscuity - 0.7640 76.40%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4590 45.90%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.5530 55.30%
Skin corrosion - 0.9028 90.28%
Ames mutagenesis - 0.5264 52.64%
Human Ether-a-go-go-Related Gene inhibition - 0.6633 66.33%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.7158 71.58%
skin sensitisation - 0.7186 71.86%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5462 54.62%
Acute Oral Toxicity (c) III 0.4402 44.02%
Estrogen receptor binding + 0.7490 74.90%
Androgen receptor binding + 0.6673 66.73%
Thyroid receptor binding - 0.5112 51.12%
Glucocorticoid receptor binding + 0.6814 68.14%
Aromatase binding + 0.6091 60.91%
PPAR gamma + 0.6082 60.82%
Honey bee toxicity - 0.6115 61.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9335 93.35%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.07% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.80% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.39% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.68% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.54% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.27% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.28% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.11% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.53% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.12% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.58% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.48% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.78% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.28% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 84.77% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.57% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.73% 89.34%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.93% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.72% 97.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.91% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.63% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.28% 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.
Carpesium divaricatum

Cross-Links

Top
PubChem 162866594
LOTUS LTS0236657
wikiData Q105176437