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Sphingofungin D

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 93509d37-d809-416f-8f7a-cd791756dda3
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Ceramides > Phytoceramides
IUPAC Name (E,2S,3R,4R,5S,14R)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILES (Canonical) CCCCCCC(CCCCCCC=CC(C(C(C(C(=O)O)NC(=O)C)O)O)O)O
SMILES (Isomeric) CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)NC(=O)C)O)O)O)O
InChI InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+/t17-,18+,19+,20-,21-/m1/s1
InChI Key VKFZVQCKAPPEFZ-RXCFHPIVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H41NO7
Molecular Weight 431.60 g/mol
Exact Mass 431.28830265 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.89
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 18

Synonyms

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2S-acetamido-3R,4R,5S,14R-tetrahydroxyeicos-6E-enoic acid
CHEBI:187239
LMSP01080064
(E,2S,3R,4R,5S,14R)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid

2D Structure

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2D Structure of Sphingofungin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5796 57.96%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7758 77.58%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8516 85.16%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8910 89.10%
BSEP inhibitior - 0.6618 66.18%
P-glycoprotein inhibitior - 0.6588 65.88%
P-glycoprotein substrate - 0.6425 64.25%
CYP3A4 substrate + 0.5240 52.40%
CYP2C9 substrate + 0.6007 60.07%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.7899 78.99%
CYP2C9 inhibition - 0.7671 76.71%
CYP2C19 inhibition - 0.8580 85.80%
CYP2D6 inhibition - 0.8780 87.80%
CYP1A2 inhibition - 0.7246 72.46%
CYP2C8 inhibition - 0.8556 85.56%
CYP inhibitory promiscuity - 0.9094 90.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9491 94.91%
Skin irritation - 0.8388 83.88%
Skin corrosion - 0.9790 97.90%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6574 65.74%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation - 0.9185 91.85%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.7212 72.12%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.6692 66.92%
Acute Oral Toxicity (c) III 0.6956 69.56%
Estrogen receptor binding - 0.4912 49.12%
Androgen receptor binding - 0.7327 73.27%
Thyroid receptor binding - 0.6781 67.81%
Glucocorticoid receptor binding + 0.5512 55.12%
Aromatase binding - 0.6288 62.88%
PPAR gamma - 0.5084 50.84%
Honey bee toxicity - 0.9536 95.36%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5560 55.60%
Fish aquatic toxicity + 0.8852 88.52%

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
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.22% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.31% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.98% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.51% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.41% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.15% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 92.34% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 91.96% 89.63%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.74% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.42% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.16% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.70% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.01% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.85% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.75% 89.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.68% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.63% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.06% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.65% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.52% 82.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.15% 92.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.07% 95.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.96% 96.47%
CHEMBL256 P0DMS8 Adenosine A3 receptor 82.27% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.78% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.46% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.29% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.87% 94.45%

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 42608380
LOTUS LTS0187862
wikiData Q76535541