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[2-[4-Acetyloxy-7-hydroxy-3,7,11-trimethyl-1-(1,2,4,5,6-pentahydroxyhexan-3-yloxy)dodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dec-4-enoate

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 adaa5ce1-e75f-4781-89fa-ae637c97e34b
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [2-[4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-(1,2,4,5,6-pentahydroxyhexan-3-yloxy)dodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dec-4-enoate
SMILES (Canonical) CCCCCC=CCCC(=O)OC1C(C(C(OC1OC(CC(C(=CCOC(C(CO)O)C(C(CO)O)O)C)OC(=O)C)C(C)(CCC=C(C)C)O)CO)O)O
SMILES (Isomeric) CCCCCC=CCCC(=O)OC1C(C(C(OC1OC(CC(C(=CCOC(C(CO)O)C(C(CO)O)O)C)OC(=O)C)C(C)(CCC=C(C)C)O)CO)O)O
InChI InChI=1S/C39H68O16/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/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3
InChI Key BNBIPVQRFYGGRR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H68O16
Molecular Weight 792.90 g/mol
Exact Mass 792.45073608 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[4-Acetyloxy-7-hydroxy-3,7,11-trimethyl-1-(1,2,4,5,6-pentahydroxyhexan-3-yloxy)dodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dec-4-enoate

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 - 0.8749 87.49%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8919 89.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7883 78.83%
OATP1B3 inhibitior + 0.8487 84.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.7201 72.01%
P-glycoprotein substrate + 0.6629 66.29%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8907 89.07%
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 + 0.6835 68.35%
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 - 0.9110 91.10%
Skin irritation - 0.6799 67.99%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8036 80.36%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6177 61.77%
skin sensitisation - 0.8661 86.61%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7406 74.06%
Acute Oral Toxicity (c) III 0.6568 65.68%
Estrogen receptor binding + 0.8271 82.71%
Androgen receptor binding + 0.5454 54.54%
Thyroid receptor binding - 0.5332 53.32%
Glucocorticoid receptor binding + 0.6793 67.93%
Aromatase binding + 0.5503 55.03%
PPAR gamma + 0.7687 76.87%
Honey bee toxicity - 0.7346 73.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5368 53.68%
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 98.85% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.49% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.44% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.01% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.90% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 93.72% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.65% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.48% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 93.01% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.48% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.35% 97.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.53% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.42% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.25% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.00% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.20% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.10% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.89% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.06% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.09% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.06% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.90% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 82.67% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.49% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.22% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.12% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.66% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.47% 86.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.28% 96.00%

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 76031886
LOTUS LTS0264804
wikiData Q103816869