PlantaeDB Logo
Login Sign-up

12-[3-Amino-5-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylpropyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one

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 12700360-dfa1-46d3-837f-9e0b83167b94
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 12-[3-amino-5-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylpropyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H71N3O8/c1-30(2)26-36-27-33(5)19-13-12-16-25-45(8,52)38(22-15-14-18-31(3)20-17-21-32(4)23-24-34(6)48-43(36)51)57-44-40(47)41(50)37(29-54-44)56-39-28-46(9,53)42(49(10)11)35(7)55-39/h12-23,25,27,30,34-35,37-42,44,50,52-53H,24,26,28-29,47H2,1-11H3,(H,48,51)
InChI Key SCXSAOWAWJDUND-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H71N3O8
Molecular Weight 794.10 g/mol
Exact Mass 793.52411623 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.87
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 12-[3-Amino-5-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylpropyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4648 46.48%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Lysosomes 0.6326 63.26%
OATP2B1 inhibitior + 0.5668 56.68%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9769 97.69%
P-glycoprotein inhibitior + 0.7585 75.85%
P-glycoprotein substrate + 0.8079 80.79%
CYP3A4 substrate + 0.7323 73.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition - 0.9669 96.69%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.9097 90.97%
CYP2D6 inhibition - 0.9136 91.36%
CYP1A2 inhibition - 0.8984 89.84%
CYP2C8 inhibition + 0.6526 65.26%
CYP inhibitory promiscuity - 0.9685 96.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5429 54.29%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7664 76.64%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6878 68.78%
skin sensitisation - 0.8464 84.64%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) III 0.6441 64.41%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.7042 70.42%
Thyroid receptor binding + 0.6180 61.80%
Glucocorticoid receptor binding + 0.7742 77.42%
Aromatase binding + 0.5405 54.05%
PPAR gamma + 0.7717 77.17%
Honey bee toxicity - 0.5837 58.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6250 62.50%
Fish aquatic toxicity + 0.6411 64.11%

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
CHEMBL226 P30542 Adenosine A1 receptor 99.37% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.01% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.92% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.07% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.92% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.55% 100.00%
CHEMBL4208 P20618 Proteasome component C5 88.93% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.53% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.40% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.24% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.75% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.70% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.50% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.32% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 82.77% 98.59%
CHEMBL204 P00734 Thrombin 82.75% 96.01%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.54% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.49% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.75% 93.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.47% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.35% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.28% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.13% 86.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.03% 83.10%

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 162814608
LOTUS LTS0197882
wikiData Q104197178