PlantaeDB Logo
Login Sign-up

Ascaroside C

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 34105796-551c-4b56-a6bd-8f7d6f7d6b32
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
IUPAC Name (2R,3R,5R,6S)-2-[6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhentriacontan-2-yloxy]-6-methyloxane-3,5-diol
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC(C)OC1C(CC(C(O1)C)O)O)OC2C(CC(C(O2)C)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC(C)O[C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H](C[C@H]([C@@H](O2)C)O)O
InChI InChI=1S/C43H84O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-37(51-43-41(47)33-39(45)36(4)50-43)31-28-29-34(2)48-42-40(46)32-38(44)35(3)49-42/h34-47H,5-33H2,1-4H3/t34?,35-,36-,37?,38+,39+,40+,41+,42+,43-/m0/s1
InChI Key QGWBFEINIMLTDZ-XDAKOIIVSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H84O8
Molecular Weight 729.10 g/mol
Exact Mass 728.61661963 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 13.40
Atomic LogP (AlogP) 10.04
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 32

Synonyms

Top
11002-17-8
DTXSID70149117
RefChem:114442
DTXCID7071608
(2R,3R,5R,6S)-2-(6-((2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl)oxyhentriacontan-2-yloxy)-6-methyloxane-3,5-diol
alpha-L-arabino-Hexopyranoside, 1-methyl-5-pentacosyl-1,5-pentanediyl bis(3,6-dideoxy-
6-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hentriacontan-2-yl 3,6-dideoxy-alpha-L-arabino-hexopyranoside

2D Structure

Top
2D Structure of Ascaroside C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6996 69.96%
Caco-2 - 0.8422 84.22%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6002 60.02%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.9301 93.01%
OATP1B3 inhibitior + 0.8557 85.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6681 66.81%
P-glycoprotein inhibitior + 0.6574 65.74%
P-glycoprotein substrate - 0.5661 56.61%
CYP3A4 substrate + 0.5776 57.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7762 77.62%
CYP3A4 inhibition - 0.7572 75.72%
CYP2C9 inhibition - 0.9186 91.86%
CYP2C19 inhibition - 0.8240 82.40%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.9309 93.09%
CYP2C8 inhibition - 0.8651 86.51%
CYP inhibitory promiscuity - 0.9068 90.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7361 73.61%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.8853 88.53%
Skin irritation - 0.6881 68.81%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.7860 78.60%
Human Ether-a-go-go-Related Gene inhibition + 0.7122 71.22%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5414 54.14%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.5650 56.50%
Acute Oral Toxicity (c) III 0.6820 68.20%
Estrogen receptor binding + 0.7310 73.10%
Androgen receptor binding - 0.5660 56.60%
Thyroid receptor binding - 0.5977 59.77%
Glucocorticoid receptor binding - 0.5377 53.77%
Aromatase binding + 0.5916 59.16%
PPAR gamma + 0.6354 63.54%
Honey bee toxicity - 0.9258 92.58%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5651 56.51%
Fish aquatic toxicity + 0.8363 83.63%

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 96.62% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.11% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.78% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 94.12% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.78% 92.86%
CHEMBL2581 P07339 Cathepsin D 91.40% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.22% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.49% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.86% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.94% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.21% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.48% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.05% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.60% 91.81%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.23% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.21% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 81.99% 94.73%
CHEMBL3045 P05771 Protein kinase C beta 81.84% 97.63%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.58% 94.66%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.49% 97.31%

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 44150098
LOTUS LTS0057901
wikiData Q83014799