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methyl 5-[[5-(3-formyloxy-3-methylbutyl)-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate

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 59cb2c8f-3950-4c98-a643-6c625c00ee01
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name methyl 5-[[5-(3-formyloxy-3-methylbutyl)-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O8/c1-17-9-10-21-28(5,12-11-22(31)29(21,6)14-13-27(3,4)36-16-30)20(17)15-19-24(32)23(25(33)34-7)18(2)37-26(19)35-8/h16,20-22,31H,1,9-15H2,2-8H3
InChI Key SBDBHDCNNUHREW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O8
Molecular Weight 518.60 g/mol
Exact Mass 518.28796829 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 8
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 methyl 5-[[5-(3-formyloxy-3-methylbutyl)-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.6983 69.83%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7939 79.39%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior - 0.3111 31.11%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9669 96.69%
P-glycoprotein inhibitior + 0.7161 71.61%
P-glycoprotein substrate + 0.5659 56.59%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 0.7921 79.21%
CYP2D6 substrate - 0.8392 83.92%
CYP3A4 inhibition + 0.5872 58.72%
CYP2C9 inhibition - 0.5539 55.39%
CYP2C19 inhibition + 0.6057 60.57%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition + 0.6938 69.38%
CYP2C8 inhibition + 0.7005 70.05%
CYP inhibitory promiscuity - 0.8477 84.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7525 75.25%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8846 88.46%
Skin irritation - 0.6959 69.59%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7037 70.37%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7016 70.16%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6869 68.69%
Acute Oral Toxicity (c) III 0.3593 35.93%
Estrogen receptor binding + 0.6968 69.68%
Androgen receptor binding + 0.6616 66.16%
Thyroid receptor binding + 0.5753 57.53%
Glucocorticoid receptor binding + 0.8398 83.98%
Aromatase binding + 0.8085 80.85%
PPAR gamma + 0.5931 59.31%
Honey bee toxicity - 0.7687 76.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.33% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.02% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.86% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.80% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.06% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.90% 95.56%
CHEMBL1871 P10275 Androgen Receptor 89.17% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.44% 99.23%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.72% 91.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.46% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.40% 97.14%
CHEMBL5028 O14672 ADAM10 86.27% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.20% 92.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.97% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.84% 91.19%
CHEMBL204 P00734 Thrombin 85.11% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.79% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.54% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.46% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.13% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 81.76% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.74% 97.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.66% 90.93%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.77% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.57% 95.89%

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 12917734
LOTUS LTS0222847
wikiData Q105249325