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Cyconatsudamine A

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 66f7226e-e65e-4057-9894-f1115ff2ff61
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,15S,21S,24S)-21-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-9,12-bis(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
SMILES (Canonical) CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)CO)CC(C)C
SMILES (Isomeric) CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC4=CC=C(C=C4)O)CO)CC(C)C
InChI InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)40-26(16-21(3)4)35(51)43-14-6-8-29(43)36(52)42-13-5-7-28(42)34(50)41-27(19-44)31(47)37-18-30(46)38-25(33(49)39-24)17-22-9-11-23(45)12-10-22/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50)/t24-,25-,26-,27-,28-,29-/m0/s1
InChI Key DROIPXHPSJWVHD-AQRCPPRCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H53N7O9
Molecular Weight 727.80 g/mol
Exact Mass 727.39047629 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.93
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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CHEMBL248620

2D Structure

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2D Structure of Cyconatsudamine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8700 87.00%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7059 70.59%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9423 94.23%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.8737 87.37%
CYP3A4 substrate + 0.6400 64.00%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.7865 78.65%
CYP3A4 inhibition - 0.9537 95.37%
CYP2C9 inhibition - 0.9500 95.00%
CYP2C19 inhibition - 0.9170 91.70%
CYP2D6 inhibition - 0.9179 91.79%
CYP1A2 inhibition - 0.9638 96.38%
CYP2C8 inhibition + 0.5296 52.96%
CYP inhibitory promiscuity - 0.9716 97.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6500 65.00%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6591 65.91%
Human Ether-a-go-go-Related Gene inhibition - 0.3741 37.41%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8910 89.10%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5917 59.17%
Estrogen receptor binding + 0.7877 78.77%
Androgen receptor binding + 0.6864 68.64%
Thyroid receptor binding + 0.5250 52.50%
Glucocorticoid receptor binding + 0.6013 60.13%
Aromatase binding + 0.6157 61.57%
PPAR gamma + 0.7245 72.45%
Honey bee toxicity - 0.8423 84.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4548 45.48%

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
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.09% 83.82%
CHEMBL3524 P56524 Histone deacetylase 4 97.98% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.58% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.25% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.68% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.66% 85.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.60% 90.93%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 94.83% 96.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.86% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.20% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.65% 91.11%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 91.54% 99.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.57% 95.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.40% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.37% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 88.35% 97.05%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.53% 85.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.42% 95.56%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 87.19% 94.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.71% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.61% 97.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.45% 88.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.20% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.86% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.51% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.41% 89.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.98% 91.03%
CHEMBL4616 Q92847 Ghrelin receptor 80.86% 92.00%
CHEMBL4071 P08311 Cathepsin G 80.65% 94.64%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.29% 96.90%

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.
Citrus × aurantium

Cross-Links

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PubChem 24180446
NPASS NPC262166
LOTUS LTS0197275
wikiData Q104987543