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2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[(3Z,6R,8R,11S)-11-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-8-yl]ethenyl]benzaldehyde

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 23638382-9345-48a2-b858-525625d6c1ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
IUPAC Name 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[(3Z,6R,8R,11S)-11-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-8-yl]ethenyl]benzaldehyde
SMILES (Canonical) CC1C=CC(CC12C(=O)NC(=CC3=C(NC4=CC=CC=C43)C(C)(C)C=C)C(=O)N2)C=CC5=C(C=C(C(=C5C=O)O)CC=C(C)C)O
SMILES (Isomeric) C[C@H]1C=C[C@@H](C[C@]12C(=O)N/C(=C\C3=C(NC4=CC=CC=C43)C(C)(C)C=C)/C(=O)N2)/C=C/C5=C(C=C(C(=C5C=O)O)CC=C(C)C)O
InChI InChI=1S/C38H41N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-24(14-13-23(38)4)15-17-27-29(21-42)33(44)25(18-32(27)43)16-12-22(2)3/h7-15,17-19,21,23-24,39,43-44H,1,16,20H2,2-6H3,(H,40,46)(H,41,45)/b17-15+,31-19-/t23-,24+,38+/m0/s1
InChI Key DERWSWVWHBRLGI-NRJLLVFLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H41N3O5
Molecular Weight 619.70 g/mol
Exact Mass 619.30462142 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.62
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[(3Z,6R,8R,11S)-11-methyl-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-8-yl]ethenyl]benzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6881 68.81%
OATP2B1 inhibitior + 0.8595 85.95%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9899 98.99%
BSEP inhibitior + 0.9957 99.57%
P-glycoprotein inhibitior + 0.8055 80.55%
P-glycoprotein substrate + 0.7485 74.85%
CYP3A4 substrate + 0.7174 71.74%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.8732 87.32%
CYP2C9 inhibition - 0.5096 50.96%
CYP2C19 inhibition - 0.6015 60.15%
CYP2D6 inhibition - 0.7767 77.67%
CYP1A2 inhibition - 0.5833 58.33%
CYP2C8 inhibition + 0.7523 75.23%
CYP inhibitory promiscuity + 0.6359 63.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5900 59.00%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7426 74.26%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8108 81.08%
Acute Oral Toxicity (c) III 0.4903 49.03%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.6792 67.92%
Glucocorticoid receptor binding + 0.7368 73.68%
Aromatase binding + 0.6241 62.41%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.6888 68.88%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9672 96.72%

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 99.89% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.12% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.86% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 98.54% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.10% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.93% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.19% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.93% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.64% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.62% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.89% 91.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.77% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.49% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.26% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.83% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.00% 83.10%
CHEMBL4530 P00488 Coagulation factor XIII 83.53% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.50% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.42% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.88% 94.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.41% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.86% 97.05%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.76% 94.80%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.54% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.00% 91.07%

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 163188818
LOTUS LTS0044896
wikiData Q104977451