Methyl 2-[6-(furan-2-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate

Details

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Internal ID feea3298-f80e-4bc3-8e93-608827233072
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name methyl 2-[6-(furan-2-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
SMILES (Canonical) CC1=C2C(CC1C3=CC=CO3)OC4C2(C(C5(C6C4OC(=O)C6(CCC5=O)C)C)CC(=O)OC)C
SMILES (Isomeric) CC1=C2C(CC1C3=CC=CO3)OC4C2(C(C5(C6C4OC(=O)C6(CCC5=O)C)C)CC(=O)OC)C
InChI InChI=1S/C27H32O7/c1-13-14(15-7-6-10-32-15)11-16-20(13)27(4)17(12-19(29)31-5)26(3)18(28)8-9-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-7,10,14,16-17,21-23H,8-9,11-12H2,1-5H3
InChI Key FCTJSJIYKJEZPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32O7
Molecular Weight 468.50 g/mol
Exact Mass 468.21480336 g/mol
Topological Polar Surface Area (TPSA) 92.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[6-(furan-2-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-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 + 0.9951 99.51%
Caco-2 - 0.5941 59.41%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7742 77.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8129 81.29%
OATP1B3 inhibitior - 0.2131 21.31%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.7939 79.39%
P-glycoprotein substrate + 0.5826 58.26%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8464 84.64%
CYP3A4 inhibition + 0.7063 70.63%
CYP2C9 inhibition - 0.8090 80.90%
CYP2C19 inhibition - 0.7887 78.87%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.7985 79.85%
CYP2C8 inhibition + 0.6781 67.81%
CYP inhibitory promiscuity - 0.5349 53.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4190 41.90%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9358 93.58%
Skin irritation - 0.6530 65.30%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7675 76.75%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5984 59.84%
skin sensitisation - 0.8542 85.42%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5231 52.31%
Acute Oral Toxicity (c) III 0.5573 55.73%
Estrogen receptor binding + 0.8341 83.41%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.5476 54.76%
Glucocorticoid receptor binding + 0.8504 85.04%
Aromatase binding + 0.6607 66.07%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.7610 76.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9933 99.33%

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 96.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.97% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.85% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.07% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.62% 86.33%
CHEMBL4072 P07858 Cathepsin B 88.51% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.99% 99.23%
CHEMBL4208 P20618 Proteasome component C5 87.53% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.05% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.81% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.95% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.82% 85.14%
CHEMBL5028 O14672 ADAM10 83.34% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.93% 99.17%
CHEMBL2535 P11166 Glucose transporter 81.02% 98.75%

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.
Azadirachta excelsa

Cross-Links

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PubChem 162990772
LOTUS LTS0214735
wikiData Q104993360