Cristatin A

Details

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Internal ID cfcba932-d854-4433-a7b9-f5097c5a57cc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-6,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILES (Canonical) CC1C(=O)NC(=CC2=C(NC3=C2C=CC(=C3CC=C(C)C)CC=C(C)C)C(C)(C)C=C)C(=O)N1
SMILES (Isomeric) C[C@H]1C(=O)N/C(=C\C2=C(NC3=C2C=CC(=C3CC=C(C)C)CC=C(C)C)C(C)(C)C=C)/C(=O)N1
InChI InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-13-20(12-10-17(2)3)21(25(22)32-26)14-11-18(4)5/h9-11,13,15-16,19,32H,1,12,14H2,2-8H3,(H,30,34)(H,31,33)/b24-16-/t19-/m0/s1
InChI Key RERRWNNFPWXUTC-UZXDDYOISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H37N3O2
Molecular Weight 459.60 g/mol
Exact Mass 459.28857743 g/mol
Topological Polar Surface Area (TPSA) 74.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.62
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cristatin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 - 0.7810 78.10%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6921 69.21%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9783 97.83%
P-glycoprotein inhibitior + 0.8359 83.59%
P-glycoprotein substrate + 0.5897 58.97%
CYP3A4 substrate + 0.6329 63.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition + 0.6504 65.04%
CYP2C9 inhibition + 0.6055 60.55%
CYP2C19 inhibition + 0.5546 55.46%
CYP2D6 inhibition - 0.7993 79.93%
CYP1A2 inhibition + 0.5357 53.57%
CYP2C8 inhibition + 0.5513 55.13%
CYP inhibitory promiscuity + 0.9038 90.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6014 60.14%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9567 95.67%
Skin irritation - 0.7881 78.81%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8114 81.14%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6775 67.75%
Acute Oral Toxicity (c) III 0.5183 51.83%
Estrogen receptor binding + 0.8212 82.12%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding + 0.7463 74.63%
Glucocorticoid receptor binding + 0.7267 72.67%
Aromatase binding + 0.6022 60.22%
PPAR gamma + 0.8213 82.13%
Honey bee toxicity - 0.7203 72.03%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9870 98.70%

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 97.51% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.20% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.58% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 93.50% 98.59%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.49% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.27% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 90.84% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 90.60% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.09% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.97% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.41% 96.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.40% 88.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.40% 94.80%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.08% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.82% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.48% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.07% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.69% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.35% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.30% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.44% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.34% 93.03%

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.
Lepidagathis cristata

Cross-Links

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PubChem 636504
LOTUS LTS0046684
wikiData Q77493821