PlantaeDB Logo
Login Sign-up

N-[2-[2-[6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

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 a4d2a0aa-697c-42b0-a894-d3ee6f32426b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name N-[2-[2-[6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H80N2O15/c1-24(51)49-35-39(56)37(54)29(22-58-10)60-42(35)64-44(3,4)32-16-18-46(7)20-26(12-15-34(46)62-32)27-13-14-31-47(8)19-17-33(63-41(47)28(53)21-48(27,31)9)45(5,6)65-43-36(50-25(2)52)40(57)38(55)30(61-43)23-59-11/h20,27-43,53-57H,12-19,21-23H2,1-11H3,(H,49,51)(H,50,52)
InChI Key LFQPVWALRWUAGY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H80N2O15
Molecular Weight 925.20 g/mol
Exact Mass 924.55586985 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

Top
AKOS040739695

2D Structure

Top
2D Structure of N-[2-[2-[6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5803 58.03%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7188 71.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9254 92.54%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9512 95.12%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.6503 65.03%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.8934 89.34%
CYP2C9 inhibition - 0.8278 82.78%
CYP2C19 inhibition - 0.8539 85.39%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.8885 88.85%
CYP2C8 inhibition + 0.6354 63.54%
CYP inhibitory promiscuity - 0.9265 92.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5545 55.45%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7499 74.99%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5830 58.30%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6834 68.34%
Acute Oral Toxicity (c) III 0.5910 59.10%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding + 0.5789 57.89%
Glucocorticoid receptor binding + 0.7756 77.56%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.8155 81.55%
Honey bee toxicity - 0.7475 74.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9108 91.08%

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 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.40% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.37% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.34% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.92% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.53% 96.61%
CHEMBL5028 O14672 ADAM10 87.81% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 87.81% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.14% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.54% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 85.25% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.34% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.65% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.60% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 82.03% 95.38%
CHEMBL5957 P21589 5'-nucleotidase 81.64% 97.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.45% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.43% 99.17%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.42% 97.03%

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 74347497
LOTUS LTS0191437
wikiData Q105151132