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[6-(Furan-3-yl)-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] benzoate

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 c0af3bae-70d6-4098-9e2d-5576ab45e153
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [6-(furan-3-yl)-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] benzoate
SMILES (Canonical) CC1(C(C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C1C(C(=O)OC)O)(C2=O)C)OC(=O)C6=CC=CC=C6)C
SMILES (Isomeric) CC1(C(C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C1C(C(=O)OC)O)(C2=O)C)OC(=O)C6=CC=CC=C6)C
InChI InChI=1S/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3
InChI Key UMZBFWHMYGDVSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38O9
Molecular Weight 590.70 g/mol
Exact Mass 590.25158279 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(Furan-3-yl)-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.8101 81.01%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8116 81.16%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior - 0.4531 45.31%
OATP1B3 inhibitior - 0.2214 22.14%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9567 95.67%
P-glycoprotein inhibitior + 0.8545 85.45%
P-glycoprotein substrate + 0.6357 63.57%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition + 0.7960 79.60%
CYP2C9 inhibition - 0.8252 82.52%
CYP2C19 inhibition - 0.8781 87.81%
CYP2D6 inhibition - 0.9248 92.48%
CYP1A2 inhibition - 0.7973 79.73%
CYP2C8 inhibition + 0.7530 75.30%
CYP inhibitory promiscuity - 0.8642 86.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4268 42.68%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.6645 66.45%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6640 66.40%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5553 55.53%
skin sensitisation - 0.8518 85.18%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6808 68.08%
Acute Oral Toxicity (c) I 0.6341 63.41%
Estrogen receptor binding + 0.8127 81.27%
Androgen receptor binding + 0.7010 70.10%
Thyroid receptor binding + 0.6114 61.14%
Glucocorticoid receptor binding + 0.8263 82.63%
Aromatase binding + 0.5746 57.46%
PPAR gamma + 0.7671 76.71%
Honey bee toxicity - 0.7738 77.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.51% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.40% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.07% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.28% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.62% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.08% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.30% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 90.69% 92.98%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.65% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.75% 97.09%
CHEMBL5028 O14672 ADAM10 86.70% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.61% 97.14%
CHEMBL2535 P11166 Glucose transporter 85.47% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.85% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.65% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.08% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.98% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.86% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.85% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.76% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 80.68% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.58% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 80.27% 97.79%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.05% 89.67%

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.
Swietenia mahagoni

Cross-Links

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PubChem 14587324
LOTUS LTS0031179
wikiData Q105275839