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Dimethyl 10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-3,17-dicarboxylate

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 376c0172-7057-415a-aecf-0a112ffbcfd3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name dimethyl 10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-3,17-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H28O11/c1-8-9-5-11-22-7-33-23(20(30)32-4,15(22)12(18(28)31-3)19(29)34-11)17(27)14(26)16(22)21(9,2)6-10(24)13(8)25/h9,11-12,14-17,25-27H,5-7H2,1-4H3
InChI Key UHYAZNCEDKAWRN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H28O11
Molecular Weight 480.50 g/mol
Exact Mass 480.16316171 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dimethyl 10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-3,17-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9391 93.91%
Caco-2 - 0.6575 65.75%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7770 77.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8521 85.21%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8184 81.84%
P-glycoprotein inhibitior - 0.4731 47.31%
P-glycoprotein substrate + 0.8270 82.70%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 0.8170 81.70%
CYP2D6 substrate - 0.8817 88.17%
CYP3A4 inhibition - 0.8268 82.68%
CYP2C9 inhibition - 0.8728 87.28%
CYP2C19 inhibition - 0.8845 88.45%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.8376 83.76%
CYP2C8 inhibition - 0.6124 61.24%
CYP inhibitory promiscuity - 0.9420 94.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5624 56.24%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.6095 60.95%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6941 69.41%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.8570 85.70%
Acute Oral Toxicity (c) I 0.4712 47.12%
Estrogen receptor binding + 0.7742 77.42%
Androgen receptor binding + 0.7004 70.04%
Thyroid receptor binding + 0.5255 52.55%
Glucocorticoid receptor binding + 0.7293 72.93%
Aromatase binding + 0.5989 59.89%
PPAR gamma + 0.6776 67.76%
Honey bee toxicity - 0.6053 60.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9855 98.55%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.76% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.87% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.29% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.49% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.20% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.87% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.39% 95.71%
CHEMBL2581 P07339 Cathepsin D 89.26% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.78% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.47% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.17% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.74% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.27% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 85.90% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.64% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.25% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.13% 97.28%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.57% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.06% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.76% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.60% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.43% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.53% 93.03%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.84% 97.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.73% 98.75%
CHEMBL5028 O14672 ADAM10 80.31% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.09% 96.47%

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.
Brucea javanica

Cross-Links

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PubChem 163026072
LOTUS LTS0087271
wikiData Q105273162