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methyl 2-[2-[5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-yl)-3a-methyl-7-methylidene-4-(2-phenylacetyl)oxy-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

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 9a72ee2f-0bbc-4b30-bc20-b4791e0e4034
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[2-[5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-yl)-3a-methyl-7-methylidene-4-(2-phenylacetyl)oxy-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
SMILES (Canonical) CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)CC4=CC=CC=C4)C)C5=CC(OC5=O)O)C6(C=CC(=O)C(C6CC(=O)OC)(C)C)C
SMILES (Isomeric) CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)CC4=CC=CC=C4)C)C5=CC(OC5=O)O)C6(C=CC(=O)C(C6CC(=O)OC)(C)C)C
InChI InChI=1S/C37H42O11/c1-19-30(35(5)14-13-25(39)34(3,4)24(35)18-27(40)44-7)31(45-20(2)38)32(46-28(41)15-21-11-9-8-10-12-21)36(6)23(17-26-37(19,36)48-26)22-16-29(42)47-33(22)43/h8-14,16,23-24,26,29-32,42H,1,15,17-18H2,2-7H3
InChI Key JOWFODJKLBOEFE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O11
Molecular Weight 662.70 g/mol
Exact Mass 662.27271215 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[2-[5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-yl)-3a-methyl-7-methylidene-4-(2-phenylacetyl)oxy-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9805 98.05%
Caco-2 - 0.8226 82.26%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7132 71.32%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.7912 79.12%
OATP1B3 inhibitior - 0.3442 34.42%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9758 97.58%
P-glycoprotein inhibitior + 0.8772 87.72%
P-glycoprotein substrate + 0.6904 69.04%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8808 88.08%
CYP3A4 inhibition + 0.8857 88.57%
CYP2C9 inhibition - 0.7444 74.44%
CYP2C19 inhibition - 0.6856 68.56%
CYP2D6 inhibition - 0.9112 91.12%
CYP1A2 inhibition - 0.8737 87.37%
CYP2C8 inhibition + 0.7739 77.39%
CYP inhibitory promiscuity - 0.6458 64.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4424 44.24%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.7095 70.95%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6608 66.08%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7087 70.87%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5248 52.48%
Acute Oral Toxicity (c) III 0.4626 46.26%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.7523 75.23%
Thyroid receptor binding + 0.6495 64.95%
Glucocorticoid receptor binding + 0.7932 79.32%
Aromatase binding + 0.5846 58.46%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.6529 65.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9814 98.14%

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 98.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.36% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.19% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.63% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.33% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.16% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.61% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.33% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.44% 95.89%
CHEMBL5028 O14672 ADAM10 86.29% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.11% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.67% 94.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.79% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.32% 92.62%
CHEMBL4208 P20618 Proteasome component C5 84.27% 90.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.02% 94.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.07% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.21% 97.14%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 81.44% 95.55%

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.
Turraea pubescens

Cross-Links

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PubChem 162984229
LOTUS LTS0011097
wikiData Q105132558