PlantaeDB Logo
Login Sign-up

[(1S,2R,4R,5R,9R,10R,13R,14R,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-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

Top
Internal ID 900fc825-85bb-4a28-91f5-a94da1440450
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S,2R,4R,5R,9R,10R,13R,14R,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C2C3C4(O3)C(CCC5(C4CC(=O)OC5C6=COC=C6)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) CC(C)C(=O)O[C@@H]1[C@H]2[C@@H]3[C@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
InChI InChI=1S/C31H40O9/c1-15(2)27(35)39-25-22-23(34)30(6,18(28(25,3)4)12-20(32)36-7)17-8-10-29(5)19(31(17)26(22)40-31)13-21(33)38-24(29)16-9-11-37-14-16/h9,11,14-15,17-19,22,24-26H,8,10,12-13H2,1-7H3/t17-,18+,19-,22+,24+,25-,26-,29-,30+,31+/m1/s1
InChI Key NRXNVWXPDDCBRT-OUZSTHQYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H40O9
Molecular Weight 556.60 g/mol
Exact Mass 556.26723285 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2R,4R,5R,9R,10R,13R,14R,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.7766 77.66%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7781 77.81%
OATP2B1 inhibitior - 0.7233 72.33%
OATP1B1 inhibitior - 0.4193 41.93%
OATP1B3 inhibitior + 0.9847 98.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9025 90.25%
P-glycoprotein inhibitior + 0.7801 78.01%
P-glycoprotein substrate + 0.6418 64.18%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition + 0.5930 59.30%
CYP2C9 inhibition - 0.7168 71.68%
CYP2C19 inhibition - 0.7561 75.61%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7196 71.96%
CYP inhibitory promiscuity - 0.8522 85.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6454 64.54%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.7554 75.54%
Skin corrosion - 0.9067 90.67%
Ames mutagenesis - 0.7064 70.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7519 75.19%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5354 53.54%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6309 63.09%
Acute Oral Toxicity (c) III 0.3349 33.49%
Estrogen receptor binding + 0.8202 82.02%
Androgen receptor binding + 0.7221 72.21%
Thyroid receptor binding + 0.6246 62.46%
Glucocorticoid receptor binding + 0.8059 80.59%
Aromatase binding + 0.6980 69.80%
PPAR gamma + 0.7793 77.93%
Honey bee toxicity - 0.7176 71.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9899 98.99%

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 98.59% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.52% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.90% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 93.65% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.11% 92.62%
CHEMBL2581 P07339 Cathepsin D 90.30% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.78% 85.14%
CHEMBL299 P17252 Protein kinase C alpha 88.53% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.49% 86.33%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.25% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.39% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.23% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.22% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.11% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.91% 94.33%
CHEMBL2535 P11166 Glucose transporter 80.64% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.53% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.27% 97.14%

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.
Ruagea glabra

Cross-Links

Top
PubChem 101712468
LOTUS LTS0235568
wikiData Q105184908