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2-[3-[(3R,7R,10R,13S)-3-(1H-indol-3-yl)-7-(4-methylpentyl)-2,5,9,11-tetraoxo-8-oxa-1,4,12-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine

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 60290d6c-28c4-4223-9f04-2e36a5aa77bc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives
IUPAC Name 2-[3-[(3R,7R,10R,13S)-3-(1H-indol-3-yl)-7-(4-methylpentyl)-2,5,9,11-tetraoxo-8-oxa-1,4,12-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H43N7O5/c1-18(2)8-5-9-19-16-25(38)36-26(22-17-34-23-12-4-3-10-20(22)23)28(40)37-15-7-13-24(37)35-27(39)21(29(41)42-19)11-6-14-33-30(31)32/h3-4,10,12,17-19,21,24,26,34H,5-9,11,13-16H2,1-2H3,(H,35,39)(H,36,38)(H4,31,32,33)/t19-,21-,24+,26-/m1/s1
InChI Key CNVYDFUTCMXEKC-GLKWXDDPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H43N7O5
Molecular Weight 581.70 g/mol
Exact Mass 581.33256750 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[(3R,7R,10R,13S)-3-(1H-indol-3-yl)-7-(4-methylpentyl)-2,5,9,11-tetraoxo-8-oxa-1,4,12-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9695 96.95%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4065 40.65%
OATP2B1 inhibitior - 0.5720 57.20%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.5235 52.35%
OCT2 inhibitior - 0.6882 68.82%
BSEP inhibitior + 0.9888 98.88%
P-glycoprotein inhibitior + 0.8205 82.05%
P-glycoprotein substrate + 0.8409 84.09%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8033 80.33%
CYP3A4 inhibition - 0.9143 91.43%
CYP2C9 inhibition - 0.8094 80.94%
CYP2C19 inhibition - 0.7377 73.77%
CYP2D6 inhibition - 0.9089 90.89%
CYP1A2 inhibition - 0.7726 77.26%
CYP2C8 inhibition + 0.5727 57.27%
CYP inhibitory promiscuity - 0.9132 91.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6261 62.61%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9561 95.61%
Skin irritation - 0.7767 77.67%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.5783 57.83%
Human Ether-a-go-go-Related Gene inhibition - 0.6040 60.40%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8528 85.28%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6113 61.13%
Acute Oral Toxicity (c) III 0.5533 55.33%
Estrogen receptor binding + 0.7038 70.38%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding - 0.5191 51.91%
Glucocorticoid receptor binding + 0.6105 61.05%
Aromatase binding - 0.5056 50.56%
PPAR gamma + 0.6758 67.58%
Honey bee toxicity - 0.8180 81.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9048 90.48%

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 99.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.31% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.89% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.06% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.49% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.20% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.13% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.42% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.43% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.23% 82.69%
CHEMBL204 P00734 Thrombin 91.94% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.65% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.62% 83.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.61% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.65% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.45% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.34% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.05% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.58% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.50% 96.61%
CHEMBL217 P14416 Dopamine D2 receptor 86.50% 95.62%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.44% 96.31%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.79% 89.62%
CHEMBL4581 P52732 Kinesin-like protein 1 83.64% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.55% 93.56%
CHEMBL2535 P11166 Glucose transporter 83.24% 98.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.23% 94.66%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.80% 98.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.46% 96.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.06% 90.71%

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 163188050
LOTUS LTS0223208
wikiData Q104966377