PlantaeDB Logo
Login Sign-up

Symbioramide

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 611063c7-5996-4f2d-8874-74a34fd519ac
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Ceramides > Long-chain ceramides
IUPAC Name (E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide
SMILES (Canonical) CCCCCCCCCCCCCCCC(C(CO)NC(=O)C(C=CCCCCCCCCCCCCCC)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)[C@@H](/C=C/CCCCCCCCCCCCCC)O)O
InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,33-35,38-40H,3-28,30,32H2,1-2H3,(H,37,41)/b31-29+/t33-,34+,35+/m0/s1
InChI Key LJKCPJOLKILGIR-FNQQTZKRSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H71NO4
Molecular Weight 582.00 g/mol
Exact Mass 581.53830975 g/mol
Topological Polar Surface Area (TPSA) 89.80 Ų
XlogP 13.40
Atomic LogP (AlogP) 9.31
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 32

Synonyms

Top
118106-53-9
(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadec-3-enamide
3-Octadecenamide, 2-hydroxy-N-(2-hydroxy-1-(hydroxymethyl)heptadecyl)-

2D Structure

Top
2D Structure of Symbioramide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8779 87.79%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8032 80.32%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8897 88.97%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8879 88.79%
BSEP inhibitior - 0.4659 46.59%
P-glycoprotein inhibitior - 0.4530 45.30%
P-glycoprotein substrate - 0.7377 73.77%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8417 84.17%
CYP3A4 inhibition - 0.7474 74.74%
CYP2C9 inhibition - 0.6472 64.72%
CYP2C19 inhibition - 0.8568 85.68%
CYP2D6 inhibition + 0.6132 61.32%
CYP1A2 inhibition + 0.6804 68.04%
CYP2C8 inhibition - 0.9082 90.82%
CYP inhibitory promiscuity - 0.7998 79.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.8453 84.53%
Skin irritation - 0.8460 84.60%
Skin corrosion - 0.9802 98.02%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4041 40.41%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6029 60.29%
skin sensitisation - 0.9179 91.79%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.7020 70.20%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.6273 62.73%
Acute Oral Toxicity (c) III 0.6103 61.03%
Estrogen receptor binding + 0.6603 66.03%
Androgen receptor binding - 0.6687 66.87%
Thyroid receptor binding - 0.5413 54.13%
Glucocorticoid receptor binding - 0.5121 51.21%
Aromatase binding - 0.5336 53.36%
PPAR gamma + 0.5238 52.38%
Honey bee toxicity - 0.9719 97.19%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6262 62.62%
Fish aquatic toxicity - 0.4774 47.74%

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
CHEMBL2581 P07339 Cathepsin D 98.35% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.77% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.65% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.70% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.18% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 93.61% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.17% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.67% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.22% 92.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.07% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.03% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.15% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.34% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.53% 92.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.49% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.33% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.27% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.55% 96.95%
CHEMBL2885 P07451 Carbonic anhydrase III 85.19% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.63% 85.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.39% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.23% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 83.82% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.72% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.29% 95.58%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 81.56% 87.16%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.02% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.58% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 80.18% 94.73%

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 6443941
LOTUS LTS0023766
wikiData Q105152630