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Thraustochytroside B

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 7b326dea-7541-44dc-bea0-6be012f9d4d6
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
IUPAC Name N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O
InChI InChI=1S/C41H77NO8/c1-4-6-8-10-12-13-14-15-16-17-19-21-26-30-37(45)42-34(32-49-41-40(48)39(47)38(46)36(31-43)50-41)35(44)29-25-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h25,28-29,34-36,38-41,43-44,46-48H,4-24,26-27,30-32H2,1-3H3,(H,42,45)/b29-25+,33-28+/t34-,35+,36+,38+,39-,40+,41-/m0/s1
InChI Key KVTQIFLWPGJDGA-BIXWJTBBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H77NO8
Molecular Weight 712.10 g/mol
Exact Mass 711.56491841 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 11.00
Atomic LogP (AlogP) 7.55
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thraustochytroside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5572 55.72%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7659 76.59%
OATP2B1 inhibitior - 0.5639 56.39%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9194 91.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9041 90.41%
P-glycoprotein inhibitior + 0.6716 67.16%
P-glycoprotein substrate - 0.6234 62.34%
CYP3A4 substrate + 0.6511 65.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8474 84.74%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition - 0.6240 62.40%
CYP inhibitory promiscuity - 0.8504 85.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6766 67.66%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8574 85.74%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6708 67.08%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding - 0.6211 62.11%
Thyroid receptor binding - 0.6090 60.90%
Glucocorticoid receptor binding - 0.4882 48.82%
Aromatase binding + 0.5660 56.60%
PPAR gamma + 0.6476 64.76%
Honey bee toxicity - 0.8096 80.96%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5434 54.34%
Fish aquatic toxicity + 0.6688 66.88%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.91% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.68% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 98.34% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.26% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.87% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.51% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.91% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 93.83% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 93.75% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.87% 85.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.24% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.94% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.15% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.48% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.97% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.69% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.58% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.31% 96.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.12% 92.32%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.47% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.61% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 84.56% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.91% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.59% 89.34%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.09% 92.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.95% 96.61%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.91% 91.81%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.49% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.66% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.40% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.09% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.09% 98.75%

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 100949681
LOTUS LTS0240038
wikiData Q105146732