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Cytoblastin

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 248e4161-c65e-4fec-a0df-92aa6bbb94c8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name 5-[2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES (Canonical) CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C4=CNC5=CC=CC=C54)C(CO)O)CO
SMILES (Isomeric) CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C4=CNC5=CC=CC=C54)C(CO)O)CO
InChI InChI=1S/C28H34N4O4/c1-15(2)27-28(36)31-17(13-33)10-16-11-30-26-19(8-9-22(24(16)26)32(27)3)25(23(35)14-34)20-12-29-21-7-5-4-6-18(20)21/h4-9,11-12,15,17,23,25,27,29-30,33-35H,10,13-14H2,1-3H3,(H,31,36)
InChI Key NXVPLRFWXAISBZ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34N4O4
Molecular Weight 490.60 g/mol
Exact Mass 490.25800558 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 5
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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137109-42-3
CHEMBL1995098
NSC654239
NSC-654239
3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 9-(2,3-dihydroxy-1-(1H-indol-3-yl)propyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-
NCI60_018832
5-[2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

2D Structure

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2D Structure of Cytoblastin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9090 90.90%
Caco-2 - 0.7967 79.67%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4635 46.35%
OATP2B1 inhibitior - 0.7209 72.09%
OATP1B1 inhibitior + 0.8795 87.95%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.8447 84.47%
OCT2 inhibitior - 0.8314 83.14%
BSEP inhibitior + 0.9950 99.50%
P-glycoprotein inhibitior + 0.7843 78.43%
P-glycoprotein substrate + 0.7144 71.44%
CYP3A4 substrate + 0.6864 68.64%
CYP2C9 substrate - 0.8106 81.06%
CYP2D6 substrate - 0.7258 72.58%
CYP3A4 inhibition - 0.6412 64.12%
CYP2C9 inhibition - 0.7545 75.45%
CYP2C19 inhibition - 0.7714 77.14%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.7249 72.49%
CYP2C8 inhibition - 0.5721 57.21%
CYP inhibitory promiscuity - 0.6762 67.62%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9809 98.09%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.5264 52.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7876 78.76%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9370 93.70%
Acute Oral Toxicity (c) III 0.6628 66.28%
Estrogen receptor binding + 0.7920 79.20%
Androgen receptor binding + 0.6880 68.80%
Thyroid receptor binding + 0.7052 70.52%
Glucocorticoid receptor binding + 0.7281 72.81%
Aromatase binding + 0.6304 63.04%
PPAR gamma + 0.7557 75.57%
Honey bee toxicity - 0.7581 75.81%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.6663 66.63%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.97% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 98.30% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.34% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 95.38% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.90% 97.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 94.67% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 94.60% 98.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.96% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.51% 88.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.16% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 91.57% 91.49%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.83% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.73% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.23% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 90.13% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.57% 97.09%
CHEMBL2535 P11166 Glucose transporter 88.39% 98.75%
CHEMBL228 P31645 Serotonin transporter 88.01% 95.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.34% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.94% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 86.29% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.17% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.10% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.54% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.61% 90.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.57% 83.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.32% 94.00%
CHEMBL3384 Q16512 Protein kinase N1 83.29% 80.71%
CHEMBL5028 O14672 ADAM10 81.37% 97.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.20% 89.67%

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 132024
LOTUS LTS0184341
wikiData Q104180136