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Lintenone

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 bf641bb9-0a34-4cf1-9978-8b172e623442
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 3-[(E)-4-methyl-6-[(1R,2R,3S,6R,10S)-3,6,7,10-tetramethyl-9-oxo-2-tricyclo[4.3.1.03,10]decanyl]hex-3-enyl]-2H-furan-5-one
SMILES (Canonical) CC1CC(=O)C2C(C3(C2(C1(CC3)C)C)C)CCC(=CCCC4=CC(=O)OC4)C
SMILES (Isomeric) CC1CC(=O)[C@@H]2[C@H]([C@]3([C@@]2([C@@]1(CC3)C)C)C)CC/C(=C/CCC4=CC(=O)OC4)/C
InChI InChI=1S/C25H36O3/c1-16(7-6-8-18-14-21(27)28-15-18)9-10-19-22-20(26)13-17(2)23(3)11-12-24(19,4)25(22,23)5/h7,14,17,19,22H,6,8-13,15H2,1-5H3/b16-7+/t17?,19-,22+,23-,24+,25+/m1/s1
InChI Key SDTZLYYMKYPKGF-UMKPCWOVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O3
Molecular Weight 384.60 g/mol
Exact Mass 384.26644501 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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NSC661426
NSC-661426

2D Structure

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2D Structure of Lintenone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.6263 62.63%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7297 72.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9611 96.11%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9293 92.93%
P-glycoprotein inhibitior + 0.6948 69.48%
P-glycoprotein substrate - 0.5447 54.47%
CYP3A4 substrate + 0.6502 65.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9062 90.62%
CYP3A4 inhibition - 0.7775 77.75%
CYP2C9 inhibition - 0.8643 86.43%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.5817 58.17%
CYP2C8 inhibition - 0.5837 58.37%
CYP inhibitory promiscuity - 0.8406 84.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5554 55.54%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.5643 56.43%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6771 67.71%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5180 51.80%
skin sensitisation - 0.7296 72.96%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7125 71.25%
Acute Oral Toxicity (c) III 0.6296 62.96%
Estrogen receptor binding + 0.7112 71.12%
Androgen receptor binding + 0.7782 77.82%
Thyroid receptor binding + 0.6090 60.90%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.6346 63.46%
Honey bee toxicity - 0.7461 74.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9913 99.13%

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 98.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.17% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.19% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 91.33% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.80% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.82% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 87.21% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.11% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.85% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.09% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.83% 99.23%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.76% 85.30%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.44% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.93% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 5467982
LOTUS LTS0183408
wikiData Q105250835