PlantaeDB Logo
Login Sign-up

1-hydroxy-1-[3-[14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-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

Top
Internal ID 67de50e4-ee94-4eec-934a-d12a0284dd4a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 1-hydroxy-1-[3-[14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
SMILES (Canonical) CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN(C(=N)N)O)CC2=CNC3=CC=CC=C32)C(C)C)C(C)C
SMILES (Isomeric) CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN(C(=N)N)O)CC2=CNC3=CC=CC=C32)C(C)C)C(C)C
InChI InChI=1S/C33H51N9O6/c1-17(2)14-24-30(45)40-27(19(5)6)32(47)41-26(18(3)4)31(46)39-25(15-20-16-36-22-11-8-7-10-21(20)22)29(44)37-23(28(43)38-24)12-9-13-42(48)33(34)35/h7-8,10-11,16-19,23-27,36,48H,9,12-15H2,1-6H3,(H3,34,35)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)
InChI Key UMAAYOBTEPKWOX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H51N9O6
Molecular Weight 669.80 g/mol
Exact Mass 669.39623038 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.87
H-Bond Acceptor 7
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-hydroxy-1-[3-[14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8637 86.37%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5883 58.83%
OATP2B1 inhibitior + 0.5588 55.88%
OATP1B1 inhibitior + 0.8947 89.47%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.5068 50.68%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8922 89.22%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.7792 77.92%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.7946 79.46%
CYP3A4 inhibition - 0.7463 74.63%
CYP2C9 inhibition - 0.7767 77.67%
CYP2C19 inhibition - 0.7609 76.09%
CYP2D6 inhibition - 0.9010 90.10%
CYP1A2 inhibition - 0.7904 79.04%
CYP2C8 inhibition - 0.6487 64.87%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5468 54.68%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9370 93.70%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.6328 63.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3885 38.85%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5914 59.14%
skin sensitisation - 0.8354 83.54%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8409 84.09%
Acute Oral Toxicity (c) III 0.5813 58.13%
Estrogen receptor binding + 0.7679 76.79%
Androgen receptor binding + 0.6112 61.12%
Thyroid receptor binding + 0.6047 60.47%
Glucocorticoid receptor binding + 0.6767 67.67%
Aromatase binding + 0.6265 62.65%
PPAR gamma + 0.7914 79.14%
Honey bee toxicity - 0.8283 82.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.4361 43.61%

Targets

Top

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
CHEMBL4040 P28482 MAP kinase ERK2 99.75% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.44% 83.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.19% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.61% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 95.51% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.19% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 93.90% 97.79%
CHEMBL1949 P62937 Cyclophilin A 92.00% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.89% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.37% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.39% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.21% 97.64%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.55% 89.67%
CHEMBL3837 P07711 Cathepsin L 84.91% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.26% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 84.10% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.69% 95.56%
CHEMBL2535 P11166 Glucose transporter 81.68% 98.75%

Plants that contains it

Top
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

Top
PubChem 162839092
LOTUS LTS0144707
wikiData Q104198362