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(2E,4E)-N-[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]-5-[(1R,2S,5R)-2-[(E)-3-[[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]amino]-2-methyl-3-oxoprop-1-enyl]-1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-2-methylpenta-2,4-dienamide

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 b58b0f52-9b1c-422a-bb22-a1590ad9b662
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (2E,4E)-N-[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]-5-[(1R,2S,5R)-2-[(E)-3-[[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]amino]-2-methyl-3-oxoprop-1-enyl]-1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-2-methylpenta-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60N12O2/c1-23(2)13-14-27-22-35(6,15-11-12-24(3)29(48)46-33(40)44-18-9-7-16-42-31(36)37)28(20-25(27)4)21-26(5)30(49)47-34(41)45-19-10-8-17-43-32(38)39/h11-13,15,20-21,27-28H,7-10,14,16-19,22H2,1-6H3,(H4,36,37,42)(H4,38,39,43)(H3,40,44,46,48)(H3,41,45,47,49)/b15-11+,24-12+,26-21+/t27-,28+,35+/m1/s1
InChI Key JNQRDCZAPQMGAQ-FDCXGNDMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60N12O2
Molecular Weight 680.90 g/mol
Exact Mass 680.49621920 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 6
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E)-N-[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]-5-[(1R,2S,5R)-2-[(E)-3-[[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]amino]-2-methyl-3-oxoprop-1-enyl]-1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-2-methylpenta-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9737 97.37%
Caco-2 - 0.8491 84.91%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6709 67.09%
OATP2B1 inhibitior + 0.7133 71.33%
OATP1B1 inhibitior + 0.8855 88.55%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9861 98.61%
P-glycoprotein inhibitior + 0.7999 79.99%
P-glycoprotein substrate + 0.6720 67.20%
CYP3A4 substrate + 0.6868 68.68%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.7566 75.66%
CYP2C9 inhibition - 0.6739 67.39%
CYP2C19 inhibition - 0.5846 58.46%
CYP2D6 inhibition - 0.8376 83.76%
CYP1A2 inhibition - 0.7746 77.46%
CYP2C8 inhibition - 0.5693 56.93%
CYP inhibitory promiscuity - 0.8066 80.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6035 60.35%
Eye corrosion - 0.9727 97.27%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7471 74.71%
Skin corrosion - 0.9007 90.07%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7521 75.21%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5699 56.99%
skin sensitisation - 0.7580 75.80%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5798 57.98%
Acute Oral Toxicity (c) III 0.6163 61.63%
Estrogen receptor binding + 0.7963 79.63%
Androgen receptor binding + 0.5301 53.01%
Thyroid receptor binding + 0.6179 61.79%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6612 66.12%
PPAR gamma + 0.6758 67.58%
Honey bee toxicity - 0.7680 76.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9527 95.27%

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 98.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.86% 94.45%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 89.00% 96.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.07% 95.56%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 87.45% 95.52%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.34% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.98% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.85% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.53% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL5028 O14672 ADAM10 83.54% 97.50%
CHEMBL2581 P07339 Cathepsin D 82.74% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.69% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.66% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.33% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.49% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.28% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 80.13% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.00% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10055348
LOTUS LTS0022558
wikiData Q105132070