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[(1S,3S,3aR,4aR,8aR,8bR)-1-[[(1R,3aR,4R,4aS,8aR,8bR)-4a,8,8,8a-tetramethyl-4-(3-methylbut-2-enoyloxy)-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-yl]oxy]-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-3-yl] (E)-2-methylbut-2-enoate

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 7c98984a-df4e-4bac-8eea-91cb6965d8a5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name [(1S,3S,3aR,4aR,8aR,8bR)-1-[[(1R,3aR,4R,4aS,8aR,8bR)-4a,8,8,8a-tetramethyl-4-(3-methylbut-2-enoyloxy)-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-yl]oxy]-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-3-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62O7/c1-13-24(4)31(42)45-32-25-21-37(9)18-14-16-35(5,6)39(37,11)28(25)34(46-32)47-33-29-26(22-43-33)30(44-27(41)20-23(2)3)38(10)19-15-17-36(7,8)40(29,38)12/h13,20,25-26,28-30,32-34H,14-19,21-22H2,1-12H3/b24-13+/t25-,26+,28+,29+,30-,32-,33-,34-,37-,38-,39-,40-/m1/s1
InChI Key AYSHHKNVWUIGAB-YAXBAJHPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62O7
Molecular Weight 654.90 g/mol
Exact Mass 654.44955431 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 10.80
Atomic LogP (AlogP) 8.76
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3S,3aR,4aR,8aR,8bR)-1-[[(1R,3aR,4R,4aS,8aR,8bR)-4a,8,8,8a-tetramethyl-4-(3-methylbut-2-enoyloxy)-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-yl]oxy]-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-3-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 - 0.7893 78.93%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8183 81.83%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8400 84.00%
OATP1B3 inhibitior + 0.8742 87.42%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.8117 81.17%
P-glycoprotein substrate + 0.5591 55.91%
CYP3A4 substrate + 0.7168 71.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9008 90.08%
CYP3A4 inhibition - 0.7165 71.65%
CYP2C9 inhibition - 0.5546 55.46%
CYP2C19 inhibition - 0.7471 74.71%
CYP2D6 inhibition - 0.8872 88.72%
CYP1A2 inhibition - 0.5984 59.84%
CYP2C8 inhibition + 0.4875 48.75%
CYP inhibitory promiscuity - 0.7091 70.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5076 50.76%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.5967 59.67%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6896 68.96%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7516 75.16%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7506 75.06%
Acute Oral Toxicity (c) III 0.5154 51.54%
Estrogen receptor binding + 0.7392 73.92%
Androgen receptor binding + 0.7148 71.48%
Thyroid receptor binding - 0.4901 49.01%
Glucocorticoid receptor binding + 0.7027 70.27%
Aromatase binding + 0.7400 74.00%
PPAR gamma + 0.7253 72.53%
Honey bee toxicity - 0.6117 61.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5545 55.45%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.34% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.86% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.13% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.89% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.65% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.52% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.37% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 87.55% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 87.50% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.31% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.83% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.15% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.84% 93.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.82% 97.47%
CHEMBL1951 P21397 Monoamine oxidase A 83.66% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 83.53% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.40% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.13% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.90% 95.56%

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.
Thapsia villosa

Cross-Links

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PubChem 162980269
LOTUS LTS0032367
wikiData Q104921355