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3-[[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-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 d197b5f7-8240-41d8-adf7-90985b619188
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones
IUPAC Name 3-[[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-dione
SMILES (Canonical) CCC(C(C)C=CC=CC(CC1C=CC2CC(CC(C2C1(C)C(=C3C(=O)CNC3=O)O)C)C)O)O
SMILES (Isomeric) CCC(C(C)/C=C/C=C/C(CC1C=CC2CC(CC(C2C1(C)C(=C3C(=O)CNC3=O)O)C)C)O)O
InChI InChI=1S/C29H43NO5/c1-6-23(32)18(3)9-7-8-10-22(31)15-21-12-11-20-14-17(2)13-19(4)26(20)29(21,5)27(34)25-24(33)16-30-28(25)35/h7-12,17-23,26,31-32,34H,6,13-16H2,1-5H3,(H,30,35)/b9-7+,10-8+,27-25?
InChI Key WIRHXGKLHQEIEM-FVSGBFEHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H43NO5
Molecular Weight 485.70 g/mol
Exact Mass 485.31412347 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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RefChem:919811
(3Z)-3-((2-((3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene)pyrrolidine-2,4-dione
149779-40-8
2H-Imidazol-2-one, 3-((2-(2,8-dihydroxy-7-methyl-3,5-decadienyl)-1,2,4a,5,6,7,8,8a-octahydro-1,6,8-trimethyl-1-naphthalenyl)carbonyl)-1,5-dihydro-4-hydroxy-
SCHEMBL29711048
CHEBI:212909
3-[[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-dione

2D Structure

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2D Structure of 3-[[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9838 98.38%
Caco-2 - 0.7519 75.19%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4485 44.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8672 86.72%
P-glycoprotein inhibitior + 0.6093 60.93%
P-glycoprotein substrate + 0.6086 60.86%
CYP3A4 substrate + 0.6273 62.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8952 89.52%
CYP3A4 inhibition - 0.8439 84.39%
CYP2C9 inhibition - 0.7890 78.90%
CYP2C19 inhibition - 0.7764 77.64%
CYP2D6 inhibition - 0.9208 92.08%
CYP1A2 inhibition - 0.7937 79.37%
CYP2C8 inhibition - 0.5610 56.10%
CYP inhibitory promiscuity - 0.5095 50.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5002 50.02%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9608 96.08%
Skin irritation - 0.7137 71.37%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6546 65.46%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8476 84.76%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8143 81.43%
Acute Oral Toxicity (c) III 0.5057 50.57%
Estrogen receptor binding + 0.6487 64.87%
Androgen receptor binding + 0.6471 64.71%
Thyroid receptor binding - 0.4873 48.73%
Glucocorticoid receptor binding + 0.7424 74.24%
Aromatase binding - 0.5074 50.74%
PPAR gamma + 0.6308 63.08%
Honey bee toxicity - 0.7217 72.17%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8114 81.14%

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 99.50% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.09% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.00% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.91% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.83% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.95% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.89% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.94% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.49% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.41% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.15% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.10% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.77% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.20% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.93% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.90% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.35% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.66% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 80.38% 83.82%

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 91992447
LOTUS LTS0256680
wikiData Q105306459