PlantaeDB Logo
Login Sign-up

(3E,5E,10E,13E,15E)-8-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-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 cc7870f0-5482-424e-b1db-e64d18aa16f3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (3E,5E,10E,13E,15E)-8-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48N2O4/c1-21-12-8-7-9-13-23(3)20-32-28(34)15-11-10-14-24(4)27(17-16-22(2)18-21)36-29-19-26(33)30(31-6)25(5)35-29/h7-8,10-12,14-16,23-27,29-31,33H,9,13,17-20H2,1-6H3,(H,32,34)/b8-7+,14-10+,15-11+,21-12+,22-16+/t23?,24?,25-,26+,27?,29+,30-/m1/s1
InChI Key FINGADBUNZWVLV-VVAVUVFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H48N2O4
Molecular Weight 500.70 g/mol
Exact Mass 500.36140802 g/mol
Topological Polar Surface Area (TPSA) 79.80 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3E,5E,10E,13E,15E)-8-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5486 54.86%
Caco-2 - 0.6453 64.53%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7071 70.71%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.8680 86.80%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior + 0.8481 84.81%
P-glycoprotein substrate + 0.6890 68.90%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition - 0.9233 92.33%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.5316 53.16%
CYP inhibitory promiscuity - 0.9835 98.35%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6472 64.72%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9564 95.64%
Skin irritation - 0.7436 74.36%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5608 56.08%
Human Ether-a-go-go-Related Gene inhibition + 0.8531 85.31%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5387 53.87%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5661 56.61%
Acute Oral Toxicity (c) III 0.6109 61.09%
Estrogen receptor binding + 0.6577 65.77%
Androgen receptor binding - 0.5930 59.30%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.6750 67.50%
Aromatase binding + 0.6318 63.18%
PPAR gamma + 0.5820 58.20%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.4369 43.69%

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 97.67% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.41% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 91.75% 83.82%
CHEMBL4208 P20618 Proteasome component C5 90.89% 90.00%
CHEMBL2581 P07339 Cathepsin D 90.16% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.77% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.69% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.00% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.36% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.83% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.81% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.41% 97.21%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.11% 88.84%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.01% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.79% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.32% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.87% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.68% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.26% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.12% 96.90%

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 9913925
LOTUS LTS0044629
wikiData Q104995787