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(3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-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 f85a5934-95f3-4712-bd88-483634872627
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H32O6/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/h8-10,12,14,17,22,27H,7,11,13H2,1-6H3/b16-8+/t17-,22+,25+/m1/s1
InChI Key JCHUJOKQEYMWGU-OAXWNTOFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32O6
Molecular Weight 428.50 g/mol
Exact Mass 428.21988874 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-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 + 0.9884 98.84%
Caco-2 - 0.6086 60.86%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8625 86.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.8337 83.37%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9282 92.82%
P-glycoprotein inhibitior + 0.7682 76.82%
P-glycoprotein substrate + 0.5716 57.16%
CYP3A4 substrate + 0.6612 66.12%
CYP2C9 substrate - 0.5800 58.00%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition + 0.5493 54.93%
CYP2C9 inhibition - 0.6073 60.73%
CYP2C19 inhibition + 0.5103 51.03%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition + 0.5804 58.04%
CYP2C8 inhibition + 0.5114 51.14%
CYP inhibitory promiscuity - 0.7271 72.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8339 83.39%
Carcinogenicity (trinary) Non-required 0.6544 65.44%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7281 72.81%
Skin corrosion - 0.9633 96.33%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6819 68.19%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.7722 77.22%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.5508 55.08%
Acute Oral Toxicity (c) II 0.3573 35.73%
Estrogen receptor binding + 0.6465 64.65%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding + 0.5418 54.18%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.7523 75.23%
PPAR gamma + 0.6796 67.96%
Honey bee toxicity - 0.7390 73.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9969 99.69%

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 99.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.50% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.20% 91.07%
CHEMBL4208 P20618 Proteasome component C5 92.71% 90.00%
CHEMBL2581 P07339 Cathepsin D 92.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.57% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.31% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.70% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.32% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 87.05% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.73% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.92% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.86% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.80% 91.19%
CHEMBL2535 P11166 Glucose transporter 84.52% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.38% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.68% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.60% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.65% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.85% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.54% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.17% 90.71%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.76% 80.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.61% 96.77%

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 10574554
LOTUS LTS0172223
wikiData Q105124846