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7-(20-Hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienal

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 c3d6f8a5-ef53-475b-8f13-9fe1609f052e
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name 7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3
InChI Key JPBOABGEVHVPNM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O8
Molecular Weight 656.90 g/mol
Exact Mass 656.42881887 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.48
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(20-Hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9685 96.85%
Caco-2 - 0.8488 84.88%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6315 63.15%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8336 83.36%
OATP1B3 inhibitior + 0.9152 91.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8525 85.25%
P-glycoprotein inhibitior + 0.7672 76.72%
P-glycoprotein substrate + 0.6777 67.77%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition - 0.7494 74.94%
CYP2C9 inhibition - 0.8827 88.27%
CYP2C19 inhibition - 0.8099 80.99%
CYP2D6 inhibition - 0.9550 95.50%
CYP1A2 inhibition - 0.7938 79.38%
CYP2C8 inhibition + 0.6323 63.23%
CYP inhibitory promiscuity - 0.9470 94.70%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6540 65.40%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9268 92.68%
Skin irritation + 0.5693 56.93%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7045 70.45%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5679 56.79%
skin sensitisation - 0.7930 79.30%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5835 58.35%
Acute Oral Toxicity (c) III 0.4410 44.10%
Estrogen receptor binding + 0.7335 73.35%
Androgen receptor binding + 0.6805 68.05%
Thyroid receptor binding - 0.5287 52.87%
Glucocorticoid receptor binding + 0.6906 69.06%
Aromatase binding + 0.6672 66.72%
PPAR gamma + 0.6707 67.07%
Honey bee toxicity - 0.5953 59.53%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9722 97.22%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.77% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.38% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.78% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.85% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.01% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.44% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.13% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 85.82% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 85.57% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.19% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 84.83% 98.03%
CHEMBL1902 P62942 FK506-binding protein 1A 84.71% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.93% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.62% 95.89%
CHEMBL1871 P10275 Androgen Receptor 83.31% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.22% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.81% 86.33%
CHEMBL233 P35372 Mu opioid receptor 82.67% 97.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.28% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.59% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.05% 94.45%

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 72759643
LOTUS LTS0124664
wikiData Q105132643