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(1R,10R,12S,14R,17S)-8-chloro-5-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-12-methoxy-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 c39375b1-bc81-41e3-8809-bb787f019f6d
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (1R,10R,12S,14R,17S)-8-chloro-5-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-12-methoxy-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/C26H31ClO6/c1-7-14(2)10-15(3)8-9-17-11-18-19(13-31-17)20-21-24(29)32-16(4)12-26(21,30-6)33-25(20,5)23(28)22(18)27/h8-11,13-14,16,20-21H,7,12H2,1-6H3/b9-8+,15-10+/t14-,16+,20-,21+,25+,26-/m0/s1
InChI Key WRMZZWDEIVOQIO-FZPJHBLMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31ClO6
Molecular Weight 475.00 g/mol
Exact Mass 474.1809164 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,10R,12S,14R,17S)-8-chloro-5-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-12-methoxy-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 + 0.9962 99.62%
Caco-2 - 0.5424 54.24%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7905 79.05%
OATP1B3 inhibitior + 0.8568 85.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.7855 78.55%
P-glycoprotein substrate + 0.5124 51.24%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8963 89.63%
CYP3A4 inhibition - 0.6367 63.67%
CYP2C9 inhibition - 0.8487 84.87%
CYP2C19 inhibition - 0.7983 79.83%
CYP2D6 inhibition - 0.9135 91.35%
CYP1A2 inhibition - 0.8416 84.16%
CYP2C8 inhibition + 0.6255 62.55%
CYP inhibitory promiscuity - 0.5251 52.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8719 87.19%
Carcinogenicity (trinary) Danger 0.5661 56.61%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9608 96.08%
Skin irritation - 0.6296 62.96%
Skin corrosion - 0.8783 87.83%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8512 85.12%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5525 55.25%
skin sensitisation - 0.7902 79.02%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5594 55.94%
Acute Oral Toxicity (c) III 0.5549 55.49%
Estrogen receptor binding + 0.8618 86.18%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.7657 76.57%
Glucocorticoid receptor binding + 0.8352 83.52%
Aromatase binding + 0.7325 73.25%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.6796 67.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9867 98.67%

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 97.80% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 97.64% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.36% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.63% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.21% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.80% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.17% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.72% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.62% 86.92%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.57% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.52% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.75% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.47% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 86.94% 97.78%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.74% 96.61%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.74% 96.12%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.45% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.27% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.07% 92.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.02% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.44% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.67% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.40% 100.00%

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 162989684
LOTUS LTS0120940
wikiData Q105311409