Methyl 2-[10-acetyloxy-1-(furan-3-yl)-4b,6,6,10a-tetramethyl-4-methylidene-7-oxo-1,2,4a,5,8,8a,9a,10-octahydroindeno[5,6-b][1]benzofuran-5-yl]acetate

Details

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Internal ID 24b0b439-3735-466f-8d20-c72ff295d805
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name methyl 2-[10-acetyloxy-1-(furan-3-yl)-4b,6,6,10a-tetramethyl-4-methylidene-7-oxo-1,2,4a,5,8,8a,9a,10-octahydroindeno[5,6-b][1]benzofuran-5-yl]acetate
SMILES (Canonical) CC(=O)OC1C2C(C(=C)C3=CCC(C13C)C4=COC=C4)C5(C(O2)CC(=O)C(C5CC(=O)OC)(C)C)C
SMILES (Isomeric) CC(=O)OC1C2C(C(=C)C3=CCC(C13C)C4=COC=C4)C5(C(O2)CC(=O)C(C5CC(=O)OC)(C)C)C
InChI InChI=1S/C29H36O7/c1-15-18-8-9-19(17-10-11-34-14-17)28(18,5)26(35-16(2)30)25-24(15)29(6)20(12-23(32)33-7)27(3,4)21(31)13-22(29)36-25/h8,10-11,14,19-20,22,24-26H,1,9,12-13H2,2-7H3
InChI Key BBKKOWXDHHJENW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O7
Molecular Weight 496.60 g/mol
Exact Mass 496.24610348 g/mol
Topological Polar Surface Area (TPSA) 92.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[10-acetyloxy-1-(furan-3-yl)-4b,6,6,10a-tetramethyl-4-methylidene-7-oxo-1,2,4a,5,8,8a,9a,10-octahydroindeno[5,6-b][1]benzofuran-5-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 + 0.9949 99.49%
Caco-2 - 0.6765 67.65%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7479 74.79%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior - 0.3967 39.67%
OATP1B3 inhibitior - 0.6139 61.39%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9672 96.72%
P-glycoprotein inhibitior + 0.8347 83.47%
P-glycoprotein substrate + 0.5856 58.56%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition + 0.7948 79.48%
CYP2C9 inhibition - 0.7430 74.30%
CYP2C19 inhibition - 0.6612 66.12%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.8358 83.58%
CYP2C8 inhibition + 0.7181 71.81%
CYP inhibitory promiscuity + 0.5624 56.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4269 42.69%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8924 89.24%
Skin irritation - 0.7200 72.00%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7649 76.49%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.6426 64.26%
skin sensitisation - 0.6976 69.76%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.8539 85.39%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.6987 69.87%
Thyroid receptor binding + 0.6738 67.38%
Glucocorticoid receptor binding + 0.8300 83.00%
Aromatase binding + 0.6980 69.80%
PPAR gamma + 0.8188 81.88%
Honey bee toxicity - 0.7981 79.81%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6537 65.37%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.52% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.56% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.27% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.66% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.12% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.36% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.32% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.03% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.95% 99.17%
CHEMBL5028 O14672 ADAM10 84.96% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.89% 95.50%
CHEMBL4208 P20618 Proteasome component C5 84.72% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.99% 91.24%
CHEMBL2996 Q05655 Protein kinase C delta 82.86% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.41% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.67% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 81.06% 91.19%

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 heterophylla

Cross-Links

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PubChem 73803941
LOTUS LTS0256552
wikiData Q104922813