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Rubrenolide

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 d87ddd65-6d35-4bf4-a55d-b3ddad2f8fb2
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (3S,5R)-5-dec-9-enyl-3-[(2R)-2,3-dihydroxypropyl]oxolan-2-one
SMILES (Canonical) C=CCCCCCCCCC1CC(C(=O)O1)CC(CO)O
SMILES (Isomeric) C=CCCCCCCCC[C@@H]1C[C@@H](C(=O)O1)C[C@H](CO)O
InChI InChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-16-12-14(17(20)21-16)11-15(19)13-18/h2,14-16,18-19H,1,3-13H2/t14-,15+,16+/m0/s1
InChI Key SGQLBAQDXUEXPK-ARFHVFGLSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C17H30O4
Molecular Weight 298.40 g/mol
Exact Mass 298.21440943 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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CHEMBL1269937
(3S,5R)-5-dec-9-enyl-3-[(2R)-2,3-dihydroxypropyl]oxolan-2-one

2D Structure

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2D Structure of Rubrenolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7908 79.08%
Caco-2 - 0.7919 79.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8214 82.14%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9525 95.25%
OATP1B3 inhibitior + 0.9560 95.60%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.8004 80.04%
P-glycoprotein inhibitior - 0.9016 90.16%
P-glycoprotein substrate - 0.8207 82.07%
CYP3A4 substrate + 0.5061 50.61%
CYP2C9 substrate - 0.6140 61.40%
CYP2D6 substrate - 0.8426 84.26%
CYP3A4 inhibition - 0.9258 92.58%
CYP2C9 inhibition - 0.9227 92.27%
CYP2C19 inhibition - 0.8658 86.58%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.8856 88.56%
CYP2C8 inhibition - 0.9046 90.46%
CYP inhibitory promiscuity - 0.9758 97.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7819 78.19%
Eye corrosion - 0.9533 95.33%
Eye irritation - 0.8247 82.47%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.8738 87.38%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7829 78.29%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6093 60.93%
Acute Oral Toxicity (c) III 0.6088 60.88%
Estrogen receptor binding - 0.5416 54.16%
Androgen receptor binding - 0.6713 67.13%
Thyroid receptor binding + 0.5283 52.83%
Glucocorticoid receptor binding + 0.6264 62.64%
Aromatase binding - 0.6705 67.05%
PPAR gamma - 0.6491 64.91%
Honey bee toxicity - 0.7762 77.62%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.7174 71.74%
Fish aquatic toxicity + 0.7351 73.51%

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 96.74% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.51% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.68% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.04% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.11% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.01% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.68% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 86.51% 95.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.01% 89.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.54% 92.95%
CHEMBL1829 O15379 Histone deacetylase 3 85.39% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.34% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.66% 90.08%
CHEMBL2581 P07339 Cathepsin D 83.81% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.26% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.02% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 81.45% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 80.45% 92.97%

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.
Sextonia rubra

Cross-Links

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PubChem 10881073
LOTUS LTS0227475
wikiData Q105252504