PlantaeDB Logo
Login Sign-up

(E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide

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 106a58ad-d124-4108-a21c-7a8d00eb02de
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40N2O3/c1-7-15(2)24(31)29-21-11-12-25(4)18-10-13-26(5)20(17(18)8-9-19(25)23(21)30)14-22-27(26,32-22)16(3)28-6/h7,11,16-20,22,28H,8-10,12-14H2,1-6H3,(H,29,31)/b15-7+/t16-,17+,18-,19-,20-,22+,25+,26-,27+/m0/s1
InChI Key LVAFERHGCLNOLQ-RPOKZLQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H40N2O3
Molecular Weight 440.60 g/mol
Exact Mass 440.30389314 g/mol
Topological Polar Surface Area (TPSA) 70.70 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.14
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (E)-N-[(1R,2S,4R,6R,7S,10S,11R,16R)-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-15-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-14-yl]-2-methylbut-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 - 0.6662 66.62%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6702 67.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7997 79.97%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.6872 68.72%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9281 92.81%
P-glycoprotein inhibitior + 0.7235 72.35%
P-glycoprotein substrate + 0.5358 53.58%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8468 84.68%
CYP3A4 inhibition - 0.6557 65.57%
CYP2C9 inhibition - 0.5545 55.45%
CYP2C19 inhibition - 0.5405 54.05%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition - 0.7254 72.54%
CYP2C8 inhibition - 0.5575 55.75%
CYP inhibitory promiscuity + 0.5345 53.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5406 54.06%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9759 97.59%
Skin irritation - 0.7371 73.71%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7966 79.66%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5649 56.49%
skin sensitisation - 0.8276 82.76%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7462 74.62%
Acute Oral Toxicity (c) III 0.5004 50.04%
Estrogen receptor binding + 0.8018 80.18%
Androgen receptor binding + 0.7805 78.05%
Thyroid receptor binding + 0.7092 70.92%
Glucocorticoid receptor binding + 0.7723 77.23%
Aromatase binding + 0.8250 82.50%
PPAR gamma + 0.6470 64.70%
Honey bee toxicity - 0.7721 77.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9349 93.49%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.70% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.53% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.85% 82.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.31% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.15% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 89.79% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.38% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.53% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.93% 93.04%
CHEMBL1871 P10275 Androgen Receptor 87.93% 96.43%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.25% 85.30%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.83% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.44% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 86.08% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.74% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.22% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.97% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.49% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 84.36% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.08% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.29% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.57% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.55% 89.00%
CHEMBL2581 P07339 Cathepsin D 80.16% 98.95%

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 11004704
LOTUS LTS0198738
wikiData Q104888496