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5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-8-(2-hydroxypropyl)-8-methoxy-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromen-6-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 8810f9d5-4da5-4f3f-bd74-5e99d7c9a331
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name 5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-8-(2-hydroxypropyl)-8-methoxy-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H33ClO5/c1-7-15(2)10-16(3)8-9-18-11-19-20(14-30-18)21-13-25(29-6,12-17(4)27)31-24(21,5)23(28)22(19)26/h8-11,14-15,17,21,27H,7,12-13H2,1-6H3
InChI Key BSWQHKGZQYRASI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H33ClO5
Molecular Weight 449.00 g/mol
Exact Mass 448.2016518 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 5
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 5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-8-(2-hydroxypropyl)-8-methoxy-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.5128 51.28%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4909 49.09%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.8152 81.52%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9832 98.32%
P-glycoprotein inhibitior + 0.7116 71.16%
P-glycoprotein substrate - 0.5347 53.47%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8625 86.25%
CYP3A4 inhibition - 0.5931 59.31%
CYP2C9 inhibition - 0.8414 84.14%
CYP2C19 inhibition - 0.7941 79.41%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.8464 84.64%
CYP2C8 inhibition + 0.6164 61.64%
CYP inhibitory promiscuity - 0.6250 62.50%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.8719 87.19%
Carcinogenicity (trinary) Danger 0.5950 59.50%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9649 96.49%
Skin irritation - 0.5298 52.98%
Skin corrosion - 0.9017 90.17%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9189 91.89%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5711 57.11%
skin sensitisation - 0.8103 81.03%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6805 68.05%
Acute Oral Toxicity (c) III 0.4893 48.93%
Estrogen receptor binding + 0.8652 86.52%
Androgen receptor binding + 0.6843 68.43%
Thyroid receptor binding + 0.7844 78.44%
Glucocorticoid receptor binding + 0.8403 84.03%
Aromatase binding + 0.8056 80.56%
PPAR gamma + 0.7177 71.77%
Honey bee toxicity - 0.7196 71.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9645 96.45%

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 97.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.37% 97.25%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 94.21% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.81% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 91.76% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.04% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.38% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.36% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.25% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.87% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 85.70% 94.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.66% 85.30%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.18% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.70% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.36% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.16% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.03% 97.14%
CHEMBL5957 P21589 5'-nucleotidase 83.59% 97.78%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.21% 83.57%
CHEMBL4208 P20618 Proteasome component C5 82.29% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.29% 86.92%

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.
There are no matching plants.

Cross-Links

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PubChem 85172507
LOTUS LTS0037372
wikiData Q105101536