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[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(5-methylhexanoyloxy)oxan-3-yl] 5-methylhexanoate

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 a305f161-949b-4a78-9e55-1dbd9e5361b6
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(5-methylhexanoyloxy)oxan-3-yl] 5-methylhexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60O15/c1-20(2)11-8-14-26(39)46-30-24(17-36)45-34(50-35(19-37)33(43)29(42)25(49-35)18-44-23(7)38)32(48-28(41)16-10-13-22(5)6)31(30)47-27(40)15-9-12-21(3)4/h20-22,24-25,29-34,36-37,42-43H,8-19H2,1-7H3/t24-,25-,29-,30-,31+,32-,33+,34-,35+/m1/s1
InChI Key ICZACYCCKVUMDZ-BWYRHPGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O15
Molecular Weight 720.80 g/mol
Exact Mass 720.39322120 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(5-methylhexanoyloxy)oxan-3-yl] 5-methylhexanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8641 86.41%
Caco-2 - 0.8538 85.38%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8712 87.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8359 83.59%
P-glycoprotein inhibitior + 0.7144 71.44%
P-glycoprotein substrate - 0.7037 70.37%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.8606 86.06%
CYP2C9 inhibition - 0.8524 85.24%
CYP2C19 inhibition - 0.9044 90.44%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.9008 90.08%
CYP2C8 inhibition - 0.7242 72.42%
CYP inhibitory promiscuity - 0.9704 97.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7934 79.34%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4207 42.07%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9180 91.80%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.4900 49.00%
Acute Oral Toxicity (c) III 0.5713 57.13%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding - 0.5121 51.21%
Thyroid receptor binding - 0.5585 55.85%
Glucocorticoid receptor binding + 0.6997 69.97%
Aromatase binding + 0.6285 62.85%
PPAR gamma + 0.5823 58.23%
Honey bee toxicity - 0.7541 75.41%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7150 71.50%
Fish aquatic toxicity + 0.7129 71.29%

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 98.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.13% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.36% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.10% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 92.04% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 91.69% 95.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 91.27% 82.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.63% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.48% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 87.85% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.28% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 86.83% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.05% 92.32%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.97% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.84% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.70% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.30% 96.61%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.85% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.55% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.46% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.63% 98.75%
CHEMBL299 P17252 Protein kinase C alpha 82.15% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.78% 97.29%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.89% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.83% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.37% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.30% 94.33%

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 162933012
LOTUS LTS0169802
wikiData Q105111237