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15-[2-(7-Methoxy-2-oxochromen-8-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one

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 ce50f4eb-f985-4786-a552-192f01d3b351
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
IUPAC Name 15-[2-(7-methoxy-2-oxochromen-8-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one
SMILES (Canonical) CC1(CC2CC(OC3=C2C(=C(C4=C3C=CC(=O)O4)C(C)(C)C=C)O1)(C)C=CC5=C(C=CC6=C5OC(=O)C=C6)OC)C
SMILES (Isomeric) CC1(CC2CC(OC3=C2C(=C(C4=C3C=CC(=O)O4)C(C)(C)C=C)O1)(C)C=CC5=C(C=CC6=C5OC(=O)C=C6)OC)C
InChI InChI=1S/C34H34O7/c1-8-32(2,3)27-30-22(11-14-25(36)39-30)29-26-20(17-33(4,5)40-31(26)27)18-34(6,41-29)16-15-21-23(37-7)12-9-19-10-13-24(35)38-28(19)21/h8-16,20H,1,17-18H2,2-7H3
InChI Key HWZJQFNBCNCTQJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H34O7
Molecular Weight 554.60 g/mol
Exact Mass 554.23045342 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 7.00
Atomic LogP (AlogP) 7.27
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-[2-(7-Methoxy-2-oxochromen-8-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 - 0.7501 75.01%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6506 65.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8985 89.85%
OATP1B3 inhibitior + 0.9486 94.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9960 99.60%
P-glycoprotein inhibitior + 0.9016 90.16%
P-glycoprotein substrate + 0.5535 55.35%
CYP3A4 substrate + 0.6783 67.83%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8242 82.42%
CYP3A4 inhibition + 0.8006 80.06%
CYP2C9 inhibition - 0.7340 73.40%
CYP2C19 inhibition - 0.6393 63.93%
CYP2D6 inhibition - 0.8914 89.14%
CYP1A2 inhibition - 0.5519 55.19%
CYP2C8 inhibition + 0.6832 68.32%
CYP inhibitory promiscuity - 0.7216 72.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9313 93.13%
Carcinogenicity (trinary) Non-required 0.4442 44.42%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.8102 81.02%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9397 93.97%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.7266 72.66%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5520 55.20%
Acute Oral Toxicity (c) III 0.5425 54.25%
Estrogen receptor binding + 0.7960 79.60%
Androgen receptor binding + 0.8081 80.81%
Thyroid receptor binding + 0.7219 72.19%
Glucocorticoid receptor binding + 0.8593 85.93%
Aromatase binding + 0.7102 71.02%
PPAR gamma + 0.7117 71.17%
Honey bee toxicity - 0.6027 60.27%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.34% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 96.13% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.87% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.37% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.98% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.98% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.38% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.00% 99.23%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 88.60% 98.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.11% 96.00%
CHEMBL2581 P07339 Cathepsin D 86.99% 98.95%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.63% 92.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.22% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.54% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.29% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.22% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.78% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.13% 92.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.72% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.78% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.19% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.70% 96.90%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.44% 96.39%

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.
Citrus × aurantium

Cross-Links

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PubChem 85117148
LOTUS LTS0233691
wikiData Q105034881