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Sphingofungin A

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

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Internal ID 945a4441-a256-4b47-b4cc-5b6df68373f8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name (E,2S,3R,4R,5S,14R)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16+,17+,18-,19-/m1/s1
InChI Key FFZVMOYYSHXZHW-MXSQXUFFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H41N3O6
Molecular Weight 431.60 g/mol
Exact Mass 431.29953604 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 18

Synonyms

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2S-guanidino-3R,4R,5S,14R-tetrahydroxyicos-6E-enoic acid
CHEBI:187204
LMSP01080061
(E,2S,3R,4R,5S,14R)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid

2D Structure

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2D Structure of Sphingofungin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7433 74.33%
Caco-2 - 0.8748 87.48%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6440 64.40%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8088 80.88%
BSEP inhibitior - 0.8214 82.14%
P-glycoprotein inhibitior - 0.6914 69.14%
P-glycoprotein substrate - 0.7350 73.50%
CYP3A4 substrate - 0.5103 51.03%
CYP2C9 substrate + 0.5979 59.79%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.8640 86.40%
CYP2C9 inhibition - 0.7806 78.06%
CYP2C19 inhibition - 0.7613 76.13%
CYP2D6 inhibition - 0.7840 78.40%
CYP1A2 inhibition - 0.6283 62.83%
CYP2C8 inhibition - 0.8258 82.58%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6120 61.20%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6935 69.35%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6573 65.73%
skin sensitisation - 0.8138 81.38%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.6037 60.37%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6384 63.84%
Acute Oral Toxicity (c) III 0.5705 57.05%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.6667 66.67%
Thyroid receptor binding - 0.5260 52.60%
Glucocorticoid receptor binding + 0.5620 56.20%
Aromatase binding - 0.5473 54.73%
PPAR gamma + 0.6656 66.56%
Honey bee toxicity - 0.9487 94.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5960 59.60%
Fish aquatic toxicity + 0.8004 80.04%

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.04% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.46% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.91% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.60% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.23% 92.08%
CHEMBL221 P23219 Cyclooxygenase-1 93.08% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.78% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 92.68% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.69% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.34% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.53% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.93% 95.17%
CHEMBL2885 P07451 Carbonic anhydrase III 87.03% 87.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.73% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.44% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.03% 91.81%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.95% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.82% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.60% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.33% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.18% 91.11%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.86% 82.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.78% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.73% 85.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.27% 94.33%
CHEMBL1907 P15144 Aminopeptidase N 81.17% 93.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.41% 93.00%

Plants that contains it

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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

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PubChem 42608378
LOTUS LTS0028395
wikiData Q104994756