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(3R,3aS,8aS)-3-[(1S)-1-hydroxydecyl]-8a-methyl-3,3a,4,5-tetrahydrofuro[3,4-f][1]benzofuran-2,7,8-trione

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 0802bee2-04d9-4d66-8a9e-187306786953
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (3R,3aS,8aS)-3-[(1S)-1-hydroxydecyl]-8a-methyl-3,3a,4,5-tetrahydrofuro[3,4-f][1]benzofuran-2,7,8-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H30O6/c1-3-4-5-6-7-8-9-10-15(22)17-14-11-13-12-26-19(24)16(13)18(23)21(14,2)27-20(17)25/h14-15,17,22H,3-12H2,1-2H3/t14-,15-,17+,21-/m0/s1
InChI Key ZFTDYLWHQBXSEI-JUBNYVGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30O6
Molecular Weight 378.50 g/mol
Exact Mass 378.20423867 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 4.40
Atomic LogP (AlogP) 2.86
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 (3R,3aS,8aS)-3-[(1S)-1-hydroxydecyl]-8a-methyl-3,3a,4,5-tetrahydrofuro[3,4-f][1]benzofuran-2,7,8-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 + 0.5868 58.68%
Blood Brain Barrier + 0.8694 86.94%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8666 86.66%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.9132 91.32%
OATP1B3 inhibitior + 0.9706 97.06%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5185 51.85%
BSEP inhibitior + 0.6076 60.76%
P-glycoprotein inhibitior - 0.5250 52.50%
P-glycoprotein substrate - 0.5833 58.33%
CYP3A4 substrate + 0.6128 61.28%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8940 89.40%
CYP3A4 inhibition + 0.5272 52.72%
CYP2C9 inhibition - 0.8448 84.48%
CYP2C19 inhibition - 0.9103 91.03%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition - 0.8229 82.29%
CYP inhibitory promiscuity - 0.9278 92.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4446 44.46%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8785 87.85%
Skin irritation + 0.6825 68.25%
Skin corrosion - 0.9151 91.51%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4344 43.44%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5074 50.74%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5911 59.11%
Acute Oral Toxicity (c) III 0.4728 47.28%
Estrogen receptor binding + 0.5812 58.12%
Androgen receptor binding + 0.7077 70.77%
Thyroid receptor binding - 0.6242 62.42%
Glucocorticoid receptor binding + 0.8057 80.57%
Aromatase binding - 0.5447 54.47%
PPAR gamma - 0.5439 54.39%
Honey bee toxicity - 0.9000 90.00%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6766 67.66%
Fish aquatic toxicity + 0.9866 98.66%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.73% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 97.41% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.54% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.37% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.43% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.65% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.24% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.56% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.08% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 86.90% 93.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.46% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.42% 91.81%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.21% 92.88%
CHEMBL2996 Q05655 Protein kinase C delta 84.52% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.41% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.20% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.78% 95.58%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.32% 85.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.19% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.10% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.73% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.62% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.53% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.28% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.26% 90.08%

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 162922509
LOTUS LTS0166981
wikiData Q105374665