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Cosmosporaside 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 773fc808-f435-4a9e-86ee-5a44470fbf74
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2S,3S,4S,5S,6R)-2-[4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H70O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h15,17,27-31,33-38,40-42,44-45,47-50H,7-14,16,18-23H2,1-6H3/t27-,28-,29?,30-,31?,33-,34-,35+,36-,37+,38+,39?/m1/s1
InChI Key BSSOMGPJSAMOKC-VPOHXWLPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H70O16
Molecular Weight 795.00 g/mol
Exact Mass 794.46638614 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.08
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 28

Synonyms

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CHEBI:205342
[(2S,3S,4S,5S,6R)-2-[4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate

2D Structure

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2D Structure of Cosmosporaside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6852 68.52%
Caco-2 - 0.8756 87.56%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8919 89.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.8487 84.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.9600 96.00%
P-glycoprotein inhibitior + 0.7191 71.91%
P-glycoprotein substrate + 0.6505 65.05%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8951 89.51%
CYP3A4 inhibition - 0.6160 61.60%
CYP2C9 inhibition - 0.7597 75.97%
CYP2C19 inhibition - 0.7717 77.17%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8684 86.84%
CYP2C8 inhibition + 0.6467 64.67%
CYP inhibitory promiscuity - 0.9576 95.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6975 69.75%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.6799 67.99%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7893 78.93%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6124 61.24%
skin sensitisation - 0.8661 86.61%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6629 66.29%
Acute Oral Toxicity (c) III 0.6568 65.68%
Estrogen receptor binding + 0.8291 82.91%
Androgen receptor binding + 0.5545 55.45%
Thyroid receptor binding - 0.5542 55.42%
Glucocorticoid receptor binding + 0.6659 66.59%
Aromatase binding + 0.6013 60.13%
PPAR gamma + 0.7440 74.40%
Honey bee toxicity - 0.7438 74.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5554 55.54%
Fish aquatic toxicity + 0.9446 94.46%

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 98.82% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 98.71% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.09% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.65% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.19% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.01% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 94.75% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.25% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 93.76% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.87% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.29% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.20% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.72% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.60% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.37% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 89.22% 98.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.05% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 88.85% 91.49%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.87% 97.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.07% 92.88%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.45% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.35% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.23% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.80% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.31% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.19% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.86% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.38% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.27% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.84% 96.47%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.23% 98.57%

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 139585492
LOTUS LTS0114207
wikiData Q77423838