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(3S,4R,5S)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

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 6757b7ce-3c1d-445b-bbef-27c04d0386c7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (3S,4R,5S)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
SMILES (Canonical) CC1C(C(=O)OC1(C)CCCC(=CC(=O)CC(C)C)C)C(=O)C2=C(C=C(C=C2)OC)O
SMILES (Isomeric) C[C@@H]1[C@H](C(=O)O[C@@]1(C)CCC/C(=C/C(=O)CC(C)C)/C)C(=O)C2=C(C=C(C=C2)OC)O
InChI InChI=1S/C25H34O6/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)22(24(29)31-25)23(28)20-10-9-19(30-6)14-21(20)27/h9-10,13-15,17,22,27H,7-8,11-12H2,1-6H3/b16-13+/t17-,22+,25+/m1/s1
InChI Key RCBZGJUPMKCDAF-WBQURHGQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O6
Molecular Weight 430.50 g/mol
Exact Mass 430.23553880 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4R,5S)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8388 83.88%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8824 88.24%
OATP1B3 inhibitior + 0.8011 80.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9616 96.16%
P-glycoprotein inhibitior + 0.6981 69.81%
P-glycoprotein substrate + 0.6023 60.23%
CYP3A4 substrate + 0.6460 64.60%
CYP2C9 substrate - 0.5800 58.00%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.6036 60.36%
CYP2C9 inhibition - 0.5779 57.79%
CYP2C19 inhibition + 0.5201 52.01%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition + 0.6026 60.26%
CYP2C8 inhibition + 0.5089 50.89%
CYP inhibitory promiscuity - 0.7089 70.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8439 84.39%
Carcinogenicity (trinary) Non-required 0.6314 63.14%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9341 93.41%
Skin irritation - 0.7153 71.53%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7786 77.86%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5415 54.15%
skin sensitisation - 0.7275 72.75%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6429 64.29%
Acute Oral Toxicity (c) III 0.4023 40.23%
Estrogen receptor binding + 0.7031 70.31%
Androgen receptor binding + 0.8085 80.85%
Thyroid receptor binding + 0.5802 58.02%
Glucocorticoid receptor binding + 0.8616 86.16%
Aromatase binding + 0.7213 72.13%
PPAR gamma + 0.6873 68.73%
Honey bee toxicity - 0.8077 80.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9923 99.23%

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 99.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.97% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.61% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.82% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.38% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.36% 99.15%
CHEMBL4208 P20618 Proteasome component C5 88.86% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.33% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.57% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.73% 85.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.66% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.73% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.56% 89.00%
CHEMBL2535 P11166 Glucose transporter 84.04% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.93% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.48% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.40% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.95% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.56% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.16% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.83% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.04% 95.50%

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.
Ferula pallida

Cross-Links

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PubChem 21603449
LOTUS LTS0095426
wikiData Q105233507