PlantaeDB Logo
Login Sign-up

(2E,4E,6R)-N-[(2S,4R,4aS,8S,8aS)-6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-4-yl]-4,6-dimethyldodeca-2,4-dienamide

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 93ab0fb2-1bb1-42d2-bc68-a8abd693fe81
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2E,4E,6R)-N-[(2S,4R,4aS,8S,8aS)-6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-4-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-13-20(31-4)32-23-21(26)22(29)17(25)14-24(18,23)30/h10-12,14-15,18,20-21,23,30H,5-9,13H2,1-4H3,(H,27,28)/b11-10+,16-12+/t15-,18-,20+,21-,23-,24+/m1/s1
InChI Key BQBNTNYXQBYKTD-PUIDAABOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H35Cl2NO5
Molecular Weight 488.40 g/mol
Exact Mass 487.1892286 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2E,4E,6R)-N-[(2S,4R,4aS,8S,8aS)-6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-4-yl]-4,6-dimethyldodeca-2,4-dienamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9429 94.29%
Caco-2 - 0.7293 72.93%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4911 49.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.8510 85.10%
P-glycoprotein inhibitior + 0.6649 66.49%
P-glycoprotein substrate + 0.6846 68.46%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8836 88.36%
CYP3A4 inhibition - 0.7985 79.85%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.7753 77.53%
CYP2D6 inhibition - 0.8993 89.93%
CYP1A2 inhibition - 0.8336 83.36%
CYP2C8 inhibition + 0.5761 57.61%
CYP inhibitory promiscuity - 0.7378 73.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.4593 45.93%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9608 96.08%
Skin irritation - 0.7207 72.07%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8481 84.81%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5071 50.71%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6989 69.89%
Acute Oral Toxicity (c) III 0.5588 55.88%
Estrogen receptor binding + 0.6820 68.20%
Androgen receptor binding + 0.5996 59.96%
Thyroid receptor binding + 0.5638 56.38%
Glucocorticoid receptor binding + 0.7013 70.13%
Aromatase binding + 0.5225 52.25%
PPAR gamma + 0.5603 56.03%
Honey bee toxicity - 0.8084 80.84%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7436 74.36%
Fish aquatic toxicity + 0.9701 97.01%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.09% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.43% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.47% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 91.58% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 91.36% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.20% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.89% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 90.44% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.30% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.71% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.90% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.42% 97.21%
CHEMBL5957 P21589 5'-nucleotidase 87.18% 97.78%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.71% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.23% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.16% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.07% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.76% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.43% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.55% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.37% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.17% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.27% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.85% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.84% 97.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.67% 92.29%
CHEMBL230 P35354 Cyclooxygenase-2 82.07% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.80% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.57% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.06% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.11% 95.56%

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 101158691
LOTUS LTS0125763
wikiData Q104944253