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6-[2-Hydroxy-3-methoxy-4,6-dimethyl-7-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-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 68363415-eda7-4ce6-a449-a5b911cfe177
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 6-[2-hydroxy-3-methoxy-4,6-dimethyl-7-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one
SMILES (Canonical) CC1C2(C(O2)C(O1)(C)C=C(C)C=C(C)C(C(C)(C3=C(C(=C(C(=O)O3)C)OC)C)O)OC)C
SMILES (Isomeric) CC1C2(C(O2)C(O1)(C)C=C(C)C=C(C)C(C(C)(C3=C(C(=C(C(=O)O3)C)OC)C)O)OC)C
InChI InChI=1S/C25H36O7/c1-13(12-23(6)22-25(8,32-22)17(5)31-23)11-14(2)19(29-10)24(7,27)20-15(3)18(28-9)16(4)21(26)30-20/h11-12,17,19,22,27H,1-10H3
InChI Key XACWUZWKNYHMQT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O7
Molecular Weight 448.50 g/mol
Exact Mass 448.24610348 g/mol
Topological Polar Surface Area (TPSA) 86.80 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[2-Hydroxy-3-methoxy-4,6-dimethyl-7-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.6271 62.71%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7213 72.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8846 88.46%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7588 75.88%
P-glycoprotein inhibitior + 0.7036 70.36%
P-glycoprotein substrate - 0.5266 52.66%
CYP3A4 substrate + 0.6701 67.01%
CYP2C9 substrate - 0.6393 63.93%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition + 0.6257 62.57%
CYP2C9 inhibition - 0.8430 84.30%
CYP2C19 inhibition + 0.7396 73.96%
CYP2D6 inhibition - 0.8529 85.29%
CYP1A2 inhibition - 0.7497 74.97%
CYP2C8 inhibition - 0.6170 61.70%
CYP inhibitory promiscuity + 0.6197 61.97%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.6372 63.72%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.8016 80.16%
Skin irritation - 0.6989 69.89%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4136 41.36%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.7276 72.76%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7392 73.92%
Acute Oral Toxicity (c) II 0.4140 41.40%
Estrogen receptor binding + 0.8138 81.38%
Androgen receptor binding + 0.6866 68.66%
Thyroid receptor binding + 0.6684 66.84%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.6946 69.46%
PPAR gamma + 0.8510 85.10%
Honey bee toxicity - 0.7515 75.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9541 95.41%

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 97.23% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.15% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.41% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.96% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 89.86% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.60% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.95% 97.14%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 88.29% 92.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.98% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.85% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.30% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.23% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.66% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.32% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.47% 91.07%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.32% 92.68%
CHEMBL301 P24941 Cyclin-dependent kinase 2 82.18% 91.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.84% 93.65%
CHEMBL1871 P10275 Androgen Receptor 81.26% 96.43%
CHEMBL1870 P28702 Retinoid X receptor beta 81.10% 95.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.03% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.50% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.29% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 80.05% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162910257
LOTUS LTS0183440
wikiData Q105323829