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Delaumonone B

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 8232f041-fdb2-465d-9eb0-dce88eaaba61
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name methyl (1R,2S,3R,6R,8S,12R,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20-,21-,24-,25+,26-/m0/s1
InChI Key NTBOLWMPXFGUHO-MTYOMTIKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H34O11
Molecular Weight 522.50 g/mol
Exact Mass 522.21011190 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Delaumonone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9126 91.26%
Caco-2 - 0.7853 78.53%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7924 79.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7430 74.30%
P-glycoprotein inhibitior + 0.6459 64.59%
P-glycoprotein substrate + 0.9344 93.44%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 0.8253 82.53%
CYP2D6 substrate - 0.8954 89.54%
CYP3A4 inhibition - 0.7917 79.17%
CYP2C9 inhibition - 0.8105 81.05%
CYP2C19 inhibition - 0.8351 83.51%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.8461 84.61%
CYP2C8 inhibition - 0.6301 63.01%
CYP inhibitory promiscuity - 0.8485 84.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5005 50.05%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.6320 63.20%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6959 69.59%
Acute Oral Toxicity (c) III 0.5565 55.65%
Estrogen receptor binding + 0.7479 74.79%
Androgen receptor binding + 0.6844 68.44%
Thyroid receptor binding - 0.5053 50.53%
Glucocorticoid receptor binding + 0.6472 64.72%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.6612 66.12%
Honey bee toxicity - 0.6807 68.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9794 97.94%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.71% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.50% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.65% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.09% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.84% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.79% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.33% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.13% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.75% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 88.81% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 88.28% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.74% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.99% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.96% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.90% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.61% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.26% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 83.25% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.09% 99.23%
CHEMBL5028 O14672 ADAM10 82.65% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.55% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.31% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.47% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.40% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.86% 90.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.54% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.16% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 44203496
LOTUS LTS0064381
wikiData Q105185354