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(6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-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 b84e648d-d816-4cee-a0c6-b8e3cb935183
Taxonomy Organoheterocyclic compounds > Benzoxepines
IUPAC Name (6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H28O7/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-10,12-13,21,27-28,30H,11H2,1-5H3/b8-6+/t21-/m1/s1
InChI Key PEZAKJUGIDWOSG-HSTAZWAASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O7
Molecular Weight 452.50 g/mol
Exact Mass 452.18350323 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.6611 66.11%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6122 61.22%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8322 83.22%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9155 91.55%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.6358 63.58%
CYP3A4 substrate + 0.6837 68.37%
CYP2C9 substrate - 0.5824 58.24%
CYP2D6 substrate - 0.8276 82.76%
CYP3A4 inhibition - 0.6517 65.17%
CYP2C9 inhibition - 0.8896 88.96%
CYP2C19 inhibition + 0.5660 56.60%
CYP2D6 inhibition - 0.7229 72.29%
CYP1A2 inhibition - 0.5435 54.35%
CYP2C8 inhibition + 0.7492 74.92%
CYP inhibitory promiscuity - 0.7465 74.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5739 57.39%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.7295 72.95%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5811 58.11%
Micronuclear + 0.5359 53.59%
Hepatotoxicity - 0.5697 56.97%
skin sensitisation - 0.8082 80.82%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7701 77.01%
Acute Oral Toxicity (c) III 0.6192 61.92%
Estrogen receptor binding + 0.8534 85.34%
Androgen receptor binding + 0.7904 79.04%
Thyroid receptor binding + 0.6554 65.54%
Glucocorticoid receptor binding + 0.8399 83.99%
Aromatase binding + 0.6506 65.06%
PPAR gamma + 0.8187 81.87%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9578 95.78%

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 99.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.98% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.96% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 94.87% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.86% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.02% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.00% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 90.24% 94.73%
CHEMBL2535 P11166 Glucose transporter 89.95% 98.75%
CHEMBL3194 P02766 Transthyretin 89.75% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.48% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.76% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.19% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.85% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.77% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.67% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.49% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.30% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.33% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.28% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.22% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.05% 95.89%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.29% 83.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.71% 90.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.11% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.28% 95.78%

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.
Artocarpus altilis

Cross-Links

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PubChem 162945958
LOTUS LTS0183064
wikiData Q105207576