PlantaeDB Logo
Login Sign-up

5-[2-[(2-Carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[4-[2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yloxy]oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

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

Top
Internal ID 897d1123-d391-42ef-8768-5bd31347523e
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 5-[2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[4-[2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yloxy]oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34)
InChI Key CXNWJPAWSQPEAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H42O15
Molecular Weight 618.60 g/mol
Exact Mass 618.25237063 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -0.30
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[2-[(2-Carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[4-[2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yloxy]oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7066 70.66%
Caco-2 - 0.8574 85.74%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8826 88.26%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8307 83.07%
OATP1B3 inhibitior + 0.8308 83.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.6651 66.51%
P-glycoprotein inhibitior + 0.6746 67.46%
P-glycoprotein substrate + 0.6342 63.42%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.9035 90.35%
CYP3A4 inhibition - 0.8168 81.68%
CYP2C9 inhibition - 0.8091 80.91%
CYP2C19 inhibition - 0.8435 84.35%
CYP2D6 inhibition - 0.9358 93.58%
CYP1A2 inhibition - 0.8915 89.15%
CYP2C8 inhibition + 0.4774 47.74%
CYP inhibitory promiscuity - 0.9419 94.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9928 99.28%
Carcinogenicity (trinary) Non-required 0.7121 71.21%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.6628 66.28%
Skin corrosion - 0.9596 95.96%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4524 45.24%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6248 62.48%
skin sensitisation - 0.8726 87.26%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6936 69.36%
Acute Oral Toxicity (c) III 0.6905 69.05%
Estrogen receptor binding + 0.7685 76.85%
Androgen receptor binding - 0.4933 49.33%
Thyroid receptor binding - 0.5451 54.51%
Glucocorticoid receptor binding + 0.7025 70.25%
Aromatase binding + 0.6930 69.30%
PPAR gamma + 0.6250 62.50%
Honey bee toxicity - 0.7713 77.13%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9489 94.89%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.50% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.66% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.98% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 97.32% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 96.26% 83.82%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.46% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 89.58% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.63% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 88.25% 92.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.77% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.45% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.18% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 85.00% 91.19%
CHEMBL5028 O14672 ADAM10 84.50% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.43% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 84.35% 94.73%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.05% 94.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.93% 82.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.37% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.25% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.13% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 81.68% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.43% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.00% 96.00%

Plants that contains it

Top
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.
Allium obliquum

Cross-Links

Top
PubChem 162882666
LOTUS LTS0000537
wikiData Q104971933