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Cristatumin F

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 255bf512-9cbd-4ac6-a37a-af5cf8aba125
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S,6R)-3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H43N3O2/c1-10-31(8,9)28-24(17-25-29(35)34-26(20(6)7)30(36)32-25)23-16-21(13-11-18(2)3)15-22(27(23)33-28)14-12-19(4)5/h10-12,15-16,20,25-26,33H,1,13-14,17H2,2-9H3,(H,32,36)(H,34,35)/t25-,26+/m0/s1
InChI Key YLYVEDGFLNUJTJ-IZZNHLLZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H43N3O2
Molecular Weight 489.70 g/mol
Exact Mass 489.33552762 g/mol
Topological Polar Surface Area (TPSA) 74.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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(3S,6R)-3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione
(3S,6R)-3-((2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl)methyl)-6-propan-2-ylpiperazine-2,5-dione
RefChem:128482
CHEBI:212084

2D Structure

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2D Structure of Cristatumin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.7495 74.95%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5487 54.87%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.8033 80.33%
OCT2 inhibitior - 0.7399 73.99%
BSEP inhibitior + 0.9935 99.35%
P-glycoprotein inhibitior + 0.7899 78.99%
P-glycoprotein substrate + 0.6404 64.04%
CYP3A4 substrate + 0.6153 61.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8312 83.12%
CYP3A4 inhibition - 0.5084 50.84%
CYP2C9 inhibition + 0.5327 53.27%
CYP2C19 inhibition + 0.5613 56.13%
CYP2D6 inhibition - 0.7768 77.68%
CYP1A2 inhibition - 0.6106 61.06%
CYP2C8 inhibition - 0.6373 63.73%
CYP inhibitory promiscuity + 0.8383 83.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5925 59.25%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9644 96.44%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8751 87.51%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8589 85.89%
Acute Oral Toxicity (c) III 0.4897 48.97%
Estrogen receptor binding + 0.6993 69.93%
Androgen receptor binding + 0.6080 60.80%
Thyroid receptor binding + 0.6955 69.55%
Glucocorticoid receptor binding + 0.6796 67.96%
Aromatase binding + 0.5885 58.85%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.8015 80.15%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9755 97.55%

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
CHEMBL2581 P07339 Cathepsin D 99.08% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.30% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.39% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 96.16% 94.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.39% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.82% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 92.74% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.58% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.60% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 90.88% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.74% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.31% 97.29%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.21% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.54% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.99% 92.88%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.92% 93.40%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.30% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.15% 99.17%
CHEMBL1949 P62937 Cyclophilin A 84.10% 98.57%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.62% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.42% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.05% 97.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.13% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.45% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.04% 100.00%

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 101899692
LOTUS LTS0107948
wikiData Q105350388