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methyl 2-[4-[4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-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 c12fadad-5c2e-4136-9135-8981499d87ae
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[4-[4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
SMILES (Canonical) CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)OC(C5CC(=O)OC)(C)C)C
SMILES (Isomeric) CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)OC(C5CC(=O)OC)(C)C)C
InChI InChI=1S/C31H38O10/c1-16-25(29(6)11-9-23(34)41-28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-22-31(16,30)40-22/h9-12,15,20-22,25-27H,1,13-14H2,2-8H3
InChI Key MSSOWMKHNCZKHQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H38O10
Molecular Weight 570.60 g/mol
Exact Mass 570.24649740 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 10
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 methyl 2-[4-[4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-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 + 0.9863 98.63%
Caco-2 - 0.7559 75.59%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6603 66.03%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior - 0.3550 35.50%
OATP1B3 inhibitior + 0.8803 88.03%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.8815 88.15%
P-glycoprotein substrate + 0.6536 65.36%
CYP3A4 substrate + 0.7093 70.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition + 0.9325 93.25%
CYP2C9 inhibition - 0.7802 78.02%
CYP2C19 inhibition - 0.5997 59.97%
CYP2D6 inhibition - 0.9118 91.18%
CYP1A2 inhibition - 0.8408 84.08%
CYP2C8 inhibition + 0.7588 75.88%
CYP inhibitory promiscuity + 0.5161 51.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5063 50.63%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8743 87.43%
Skin irritation - 0.7293 72.93%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6800 68.00%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.6980 69.80%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6163 61.63%
Acute Oral Toxicity (c) III 0.5013 50.13%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding + 0.6666 66.66%
Glucocorticoid receptor binding + 0.8380 83.80%
Aromatase binding + 0.6775 67.75%
PPAR gamma + 0.7760 77.60%
Honey bee toxicity - 0.7708 77.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9883 98.83%

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 98.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.22% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.89% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.07% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.37% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 89.72% 91.19%
CHEMBL4208 P20618 Proteasome component C5 88.31% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.25% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.22% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.06% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.98% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.51% 94.73%
CHEMBL2581 P07339 Cathepsin D 83.24% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.18% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.60% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 81.97% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.16% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.59% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.15% 96.00%
CHEMBL5028 O14672 ADAM10 80.11% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.07% 94.33%

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.
Nymania capensis

Cross-Links

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PubChem 162849331
LOTUS LTS0212193
wikiData Q105171382