PlantaeDB Logo
Login Sign-up

[(1R,2S,4R,9R,10S,13S,16S,18R,19S)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate

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 b2330bf4-960b-4c77-83fc-872597e68c4a
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name [(1R,2S,4R,9R,10S,13S,16S,18R,19S)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H36O6/c1-5-7-17(25)28-16-12-15-22(2,3)10-6-11-23(15,4)14-9-8-13-18-20(29-19(13)26)30-21(27)24(14,16)18/h13-16,18,20-21,27H,5-12H2,1-4H3/t13-,14-,15+,16-,18+,20+,21+,23-,24-/m0/s1
InChI Key VDGDSNQYFYXHGB-LBRQBAESSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H36O6
Molecular Weight 420.50 g/mol
Exact Mass 420.25118886 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,2S,4R,9R,10S,13S,16S,18R,19S)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9811 98.11%
Caco-2 + 0.5538 55.38%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7444 74.44%
OATP2B1 inhibitior - 0.8681 86.81%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior + 0.8551 85.51%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.4655 46.55%
P-glycoprotein inhibitior - 0.5196 51.96%
P-glycoprotein substrate - 0.6252 62.52%
CYP3A4 substrate + 0.6840 68.40%
CYP2C9 substrate - 0.8198 81.98%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.6960 69.60%
CYP2C9 inhibition - 0.7007 70.07%
CYP2C19 inhibition - 0.7549 75.49%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition + 0.5772 57.72%
CYP inhibitory promiscuity - 0.8835 88.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6231 62.31%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9270 92.70%
Skin irritation - 0.6577 65.77%
Skin corrosion - 0.8826 88.26%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5722 57.22%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6172 61.72%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6580 65.80%
Acute Oral Toxicity (c) III 0.5675 56.75%
Estrogen receptor binding + 0.7669 76.69%
Androgen receptor binding + 0.5844 58.44%
Thyroid receptor binding + 0.5605 56.05%
Glucocorticoid receptor binding + 0.7710 77.10%
Aromatase binding + 0.6854 68.54%
PPAR gamma + 0.6727 67.27%
Honey bee toxicity - 0.8430 84.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6468 64.68%
Fish aquatic toxicity + 0.9858 98.58%

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 99.25% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.42% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.64% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.75% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.58% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.22% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.00% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.52% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.15% 96.38%
CHEMBL2581 P07339 Cathepsin D 87.08% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 86.81% 92.50%
CHEMBL4040 P28482 MAP kinase ERK2 85.69% 83.82%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.91% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.81% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.98% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.67% 90.08%
CHEMBL1871 P10275 Androgen Receptor 81.46% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 81.39% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.36% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.30% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.19% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.97% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.57% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.03% 86.33%

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 162981895
LOTUS LTS0061004
wikiData Q105284142