PlantaeDB Logo
Login Sign-up

Sannastatin

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 f1661819-7cfd-4dcc-a986-9c5d39ca5337
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (3E,5E,7S,8S,10E,13S,14R,15E,19S)-13-hydroxy-8-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-7,11,13,14,19-pentamethyl-1-azacycloicosa-3,5,10,15-tetraen-2-one
SMILES (Canonical) CC1CCC=CC(C(CC(=CCC(C(C=CC=CC(=O)NC1)C)OC2CC(C(C(O2)C)NC)O)C)(C)O)C
SMILES (Isomeric) C[C@H]1CC/C=C/[C@H]([C@@](C/C(=C/C[C@@H]([C@H](/C=C/C=C/C(=O)NC1)C)O[C@H]2C[C@@H]([C@@H]([C@H](O2)C)NC)O)/C)(C)O)C
InChI InChI=1S/C31H52N2O5/c1-21-16-17-27(38-29-18-26(34)30(32-7)25(5)37-29)23(3)13-9-11-15-28(35)33-20-22(2)12-8-10-14-24(4)31(6,36)19-21/h9-11,13-16,22-27,29-30,32,34,36H,8,12,17-20H2,1-7H3,(H,33,35)/b13-9+,14-10+,15-11+,21-16+/t22-,23-,24+,25+,26-,27-,29-,30+,31-/m0/s1
InChI Key UMYVKMLMMWCODO-MAHKKUSRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C31H52N2O5
Molecular Weight 532.80 g/mol
Exact Mass 532.38762276 g/mol
Topological Polar Surface Area (TPSA) 100.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

Top
CHEMBL1797114

2D Structure

Top
2D Structure of Sannastatin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5261 52.61%
Caco-2 - 0.7387 73.87%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7022 70.22%
OATP2B1 inhibitior - 0.7299 72.99%
OATP1B1 inhibitior + 0.8682 86.82%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9080 90.80%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.7220 72.20%
CYP3A4 substrate + 0.7270 72.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.9591 95.91%
CYP2C9 inhibition - 0.8874 88.74%
CYP2C19 inhibition - 0.8900 89.00%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.9008 90.08%
CYP2C8 inhibition + 0.5754 57.54%
CYP inhibitory promiscuity - 0.9784 97.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9475 94.75%
Skin irritation - 0.7312 73.12%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6179 61.79%
Human Ether-a-go-go-Related Gene inhibition + 0.7422 74.22%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6210 62.10%
Acute Oral Toxicity (c) III 0.5834 58.34%
Estrogen receptor binding + 0.6957 69.57%
Androgen receptor binding - 0.5779 57.79%
Thyroid receptor binding + 0.5575 55.75%
Glucocorticoid receptor binding + 0.6913 69.13%
Aromatase binding + 0.6407 64.07%
PPAR gamma + 0.6043 60.43%
Honey bee toxicity - 0.7410 74.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4045 40.45%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.70% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.83% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.30% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.11% 92.88%
CHEMBL4208 P20618 Proteasome component C5 91.98% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.79% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.68% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.69% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.51% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.60% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.50% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.04% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.97% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.65% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.28% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 85.19% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 85.18% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.93% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.36% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.82% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.71% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.24% 96.90%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.03% 85.30%
CHEMBL1871 P10275 Androgen Receptor 80.50% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.32% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.24% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.15% 96.95%

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 56666576
LOTUS LTS0159960
wikiData Q105275837