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[(1S,4R,5R,7S,8R,11R,13R,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-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

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Internal ID 3afba170-d684-4ab6-b717-38b05d6026c0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name [(1S,4R,5R,7S,8R,11R,13R,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H32O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,13,15-19,22,27-28,31H,4,6,8-9H2,1-3,5H3/t10-,13-,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1
InChI Key JJCWYVBKJXKVFF-ZCAFSWLTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32O9
Molecular Weight 476.50 g/mol
Exact Mass 476.20463259 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4R,5R,7S,8R,11R,13R,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9499 94.99%
Caco-2 - 0.7699 76.99%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7300 73.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4536 45.36%
P-glycoprotein inhibitior - 0.4725 47.25%
P-glycoprotein substrate + 0.8709 87.09%
CYP3A4 substrate + 0.7008 70.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8934 89.34%
CYP3A4 inhibition - 0.5193 51.93%
CYP2C9 inhibition - 0.7486 74.86%
CYP2C19 inhibition - 0.7646 76.46%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.8072 80.72%
CYP2C8 inhibition + 0.5111 51.11%
CYP inhibitory promiscuity - 0.7984 79.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5764 57.64%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.5244 52.44%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.6801 68.01%
Human Ether-a-go-go-Related Gene inhibition - 0.5722 57.22%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6304 63.04%
skin sensitisation - 0.8560 85.60%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4590 45.90%
Acute Oral Toxicity (c) III 0.7475 74.75%
Estrogen receptor binding + 0.7650 76.50%
Androgen receptor binding + 0.6751 67.51%
Thyroid receptor binding + 0.5409 54.09%
Glucocorticoid receptor binding + 0.7000 70.00%
Aromatase binding + 0.6176 61.76%
PPAR gamma + 0.6568 65.68%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9953 99.53%

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.88% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.77% 96.47%
CHEMBL2581 P07339 Cathepsin D 94.10% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.73% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.72% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.70% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.73% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.21% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.66% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 88.65% 97.79%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.62% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.96% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.31% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.21% 97.28%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.94% 97.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.75% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.25% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.68% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.63% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.89% 89.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.71% 97.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.54% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.55% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.04% 95.71%

Plants that contains it

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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.
Pierreodendron kerstingii

Cross-Links

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PubChem 162981997
LOTUS LTS0236629
wikiData Q105129561