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Methyl 2-(2-hydroxy-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl)-3-[2-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)-1b-methyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-6-yl]-2-methylpropanoate

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 a457e067-7b16-4587-a45b-9ba8dc21c456
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 2-(2-hydroxy-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl)-3-[2-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)-1b-methyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-6-yl]-2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36O8/c1-13-15-8-20(15)31(4)19(13)11-23(25(34)27(31)36)30(3,29(38)40-7)12-18-17-10-21(17)32(5)22(18)9-16(24(33)26(32)35)14(2)28(37)39-6/h9,11,15,17,20-21,26-27,35-36H,2,8,10,12H2,1,3-7H3
InChI Key UPYQSOJNCPYAPV-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36O8
Molecular Weight 548.60 g/mol
Exact Mass 548.24101810 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-(2-hydroxy-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl)-3-[2-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)-1b-methyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-6-yl]-2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.7819 78.19%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7396 73.96%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.8066 80.66%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9171 91.71%
P-glycoprotein inhibitior + 0.7547 75.47%
P-glycoprotein substrate + 0.6929 69.29%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8893 88.93%
CYP3A4 inhibition - 0.5068 50.68%
CYP2C9 inhibition - 0.8040 80.40%
CYP2C19 inhibition - 0.8466 84.66%
CYP2D6 inhibition - 0.9157 91.57%
CYP1A2 inhibition - 0.7133 71.33%
CYP2C8 inhibition + 0.4799 47.99%
CYP inhibitory promiscuity - 0.7124 71.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9630 96.30%
Carcinogenicity (trinary) Non-required 0.6084 60.84%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9051 90.51%
Skin irritation + 0.4907 49.07%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5498 54.98%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5106 51.06%
skin sensitisation - 0.7667 76.67%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6535 65.35%
Acute Oral Toxicity (c) III 0.5496 54.96%
Estrogen receptor binding + 0.7501 75.01%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.6999 69.99%
Aromatase binding + 0.7060 70.60%
PPAR gamma + 0.6504 65.04%
Honey bee toxicity - 0.6587 65.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.20% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.65% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.55% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.58% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.08% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.77% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.22% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.33% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.09% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.51% 94.45%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.37% 92.68%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.83% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.80% 99.23%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.74% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.72% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.30% 96.90%

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 162910148
LOTUS LTS0159091
wikiData Q105277077