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8-Chloro-5-(3,5-dimethylhepta-1,3-dienyl)-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione

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 761d7280-0c79-4c91-82fc-db153e5387cb
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name 8-chloro-5-(3,5-dimethylhepta-1,3-dienyl)-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-10-17-18(12-30-16)19-20-23(28)31-15(4)11-25(20,29)32-24(19,5)22(27)21(17)26/h7-10,12-13,15,19-20,29H,6,11H2,1-5H3
InChI Key ICFWHHFUXCQUBQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H29ClO6
Molecular Weight 460.90 g/mol
Exact Mass 460.1652663 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Chloro-5-(3,5-dimethylhepta-1,3-dienyl)-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 - 0.6198 61.98%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5634 56.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8066 80.66%
OATP1B3 inhibitior + 0.8779 87.79%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9591 95.91%
P-glycoprotein inhibitior + 0.6844 68.44%
P-glycoprotein substrate - 0.5055 50.55%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition - 0.5927 59.27%
CYP2C9 inhibition - 0.8055 80.55%
CYP2C19 inhibition - 0.8454 84.54%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.8877 88.77%
CYP2C8 inhibition + 0.5095 50.95%
CYP inhibitory promiscuity - 0.8275 82.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8719 87.19%
Carcinogenicity (trinary) Danger 0.6935 69.35%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9674 96.74%
Skin irritation - 0.5186 51.86%
Skin corrosion - 0.8688 86.88%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6764 67.64%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5306 53.06%
skin sensitisation - 0.7667 76.67%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5080 50.80%
Acute Oral Toxicity (c) III 0.5588 55.88%
Estrogen receptor binding + 0.8501 85.01%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.7415 74.15%
Glucocorticoid receptor binding + 0.8013 80.13%
Aromatase binding + 0.7387 73.87%
PPAR gamma + 0.7278 72.78%
Honey bee toxicity - 0.7515 75.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9691 96.91%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.55% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.10% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.88% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.60% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.22% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.04% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.01% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.76% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.44% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.25% 92.86%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.05% 96.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.03% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.91% 85.30%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.82% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.12% 95.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.12% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.03% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 83.71% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.07% 97.14%
CHEMBL5957 P21589 5'-nucleotidase 80.25% 97.78%

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.
There are no matching plants.

Cross-Links

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PubChem 162928352
LOTUS LTS0182741
wikiData Q104168620