18-Methoxy-5,7,12,21-tetraoxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaen-14-one

Details

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Internal ID f9f15d51-f0f8-47ad-be88-aa74d35a3ac9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
IUPAC Name 18-methoxy-5,7,12,21-tetraoxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaen-14-one
SMILES (Canonical) COC1=CC2=C(C=C1)C(=O)C3=C(O2)C4=CC5=C(C=C4CO3)OCO5
SMILES (Isomeric) COC1=CC2=C(C=C1)C(=O)C3=C(O2)C4=CC5=C(C=C4CO3)OCO5
InChI InChI=1S/C18H12O6/c1-20-10-2-3-11-13(5-10)24-17-12-6-15-14(22-8-23-15)4-9(12)7-21-18(17)16(11)19/h2-6H,7-8H2,1H3
InChI Key ATUALTMTZGONKR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H12O6
Molecular Weight 324.30 g/mol
Exact Mass 324.06338810 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18-Methoxy-5,7,12,21-tetraoxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9879 98.79%
Caco-2 + 0.8129 81.29%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6782 67.82%
OATP2B1 inhibitior - 0.8690 86.90%
OATP1B1 inhibitior + 0.9495 94.95%
OATP1B3 inhibitior + 0.9841 98.41%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7879 78.79%
P-glycoprotein inhibitior + 0.8763 87.63%
P-glycoprotein substrate - 0.7369 73.69%
CYP3A4 substrate + 0.5899 58.99%
CYP2C9 substrate - 0.8423 84.23%
CYP2D6 substrate - 0.8020 80.20%
CYP3A4 inhibition + 0.8698 86.98%
CYP2C9 inhibition + 0.8382 83.82%
CYP2C19 inhibition + 0.9645 96.45%
CYP2D6 inhibition + 0.8946 89.46%
CYP1A2 inhibition + 0.8233 82.33%
CYP2C8 inhibition - 0.7694 76.94%
CYP inhibitory promiscuity + 0.9100 91.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Warning 0.4501 45.01%
Eye corrosion - 0.9464 94.64%
Eye irritation - 0.5589 55.89%
Skin irritation - 0.7255 72.55%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5635 56.35%
Micronuclear + 0.7974 79.74%
Hepatotoxicity + 0.5065 50.65%
skin sensitisation - 0.6108 61.08%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5883 58.83%
Acute Oral Toxicity (c) III 0.7708 77.08%
Estrogen receptor binding + 0.9152 91.52%
Androgen receptor binding + 0.8575 85.75%
Thyroid receptor binding + 0.5634 56.34%
Glucocorticoid receptor binding + 0.8638 86.38%
Aromatase binding + 0.6989 69.89%
PPAR gamma + 0.8599 85.99%
Honey bee toxicity - 0.8083 80.83%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8466 84.66%

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
CHEMBL2039 P27338 Monoamine oxidase B 99.12% 92.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.34% 96.77%
CHEMBL1951 P21397 Monoamine oxidase A 97.34% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.45% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.85% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.21% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.01% 94.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.63% 85.30%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.78% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.23% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.08% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.34% 89.00%
CHEMBL1907 P15144 Aminopeptidase N 87.75% 93.31%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.89% 80.96%
CHEMBL4208 P20618 Proteasome component C5 84.63% 90.00%
CHEMBL2535 P11166 Glucose transporter 84.47% 98.75%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.62% 82.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.08% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.66% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.52% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.16% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.92% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.57% 94.42%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.42% 96.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.78% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.53% 99.23%

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.
Pongamia pinnata

Cross-Links

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PubChem 11515333
LOTUS LTS0052972
wikiData Q104918694