PlantaeDB Logo
Login Sign-up

Spiruchostatin C

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 3991937c-6737-46b5-965a-76d4e458f221
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-(2-methylsulfinylethyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H37N3O7S3/c1-4-14(2)21-18(27)12-20(29)33-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-36(3)32)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21+,36?/m0/s1
InChI Key DISXKJJDDVRQSD-KLMIADJASA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H37N3O7S3
Molecular Weight 563.80 g/mol
Exact Mass 563.17936405 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
RefChem:184968
(1S,5S,6R,9S,15E,20R)-6-((2S)-butan-2-yl)-5-hydroxy-20-(2-methylsulfinylethyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo(7.7.6)docos-15-ene-3,8,18,21-tetrone
CHEMBL1835659
SCHEMBL30128800
CHEBI:69485
BDBM50425909
Q27137823

2D Structure

Top
2D Structure of Spiruchostatin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6661 66.61%
Caco-2 - 0.8511 85.11%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4308 43.08%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8151 81.51%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8841 88.41%
P-glycoprotein inhibitior + 0.6332 63.32%
P-glycoprotein substrate + 0.7932 79.32%
CYP3A4 substrate + 0.6478 64.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.6014 60.14%
CYP2C9 inhibition - 0.8069 80.69%
CYP2C19 inhibition - 0.7988 79.88%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.7857 78.57%
CYP2C8 inhibition + 0.5709 57.09%
CYP inhibitory promiscuity - 0.9945 99.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.5615 56.15%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9594 95.94%
Skin irritation - 0.7642 76.42%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4738 47.38%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6449 64.49%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6387 63.87%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.6883 68.83%
Androgen receptor binding + 0.5636 56.36%
Thyroid receptor binding - 0.5521 55.21%
Glucocorticoid receptor binding + 0.7244 72.44%
Aromatase binding + 0.5322 53.22%
PPAR gamma + 0.7049 70.49%
Honey bee toxicity - 0.7086 70.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8272 82.72%

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
CHEMBL325 Q13547 Histone deacetylase 1 99.53% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.29% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.68% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.81% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.61% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.36% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.11% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.86% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.37% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 87.11% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.57% 93.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.87% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.77% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.15% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 84.74% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.50% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.99% 93.03%
CHEMBL4208 P20618 Proteasome component C5 83.69% 90.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.61% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.48% 95.89%
CHEMBL1801 P00747 Plasminogen 80.76% 92.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

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 56602463
LOTUS LTS0148956
wikiData Q27137823