2-(3,6-Dihydroxy-2,6-dimethyloct-7-en-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 00a0d5a1-bb65-4d49-a656-f1270a10e96d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-(3,6-dihydroxy-2,6-dimethyloct-7-en-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)(C(CCC(C)(C=C)O)O)OC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) CC(C)(C(CCC(C)(C=C)O)O)OC1C(C(C(C(O1)CO)O)O)O
InChI InChI=1S/C16H30O8/c1-5-16(4,22)7-6-10(18)15(2,3)24-14-13(21)12(20)11(19)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3
InChI Key DAGSQWZZMKIIOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H30O8
Molecular Weight 350.40 g/mol
Exact Mass 350.19406791 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.34
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,6-Dihydroxy-2,6-dimethyloct-7-en-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6042 60.42%
Caco-2 - 0.8070 80.70%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7505 75.05%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7802 78.02%
P-glycoprotein inhibitior - 0.8321 83.21%
P-glycoprotein substrate - 0.9084 90.84%
CYP3A4 substrate + 0.5825 58.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.5666 56.66%
CYP2C9 inhibition - 0.8016 80.16%
CYP2C19 inhibition - 0.8683 86.83%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.8634 86.34%
CYP2C8 inhibition - 0.7875 78.75%
CYP inhibitory promiscuity - 0.9538 95.38%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6975 69.75%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9850 98.50%
Skin irritation - 0.7091 70.91%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5140 51.40%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6343 63.43%
skin sensitisation - 0.7941 79.41%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6494 64.94%
Acute Oral Toxicity (c) III 0.7199 71.99%
Estrogen receptor binding + 0.6109 61.09%
Androgen receptor binding - 0.5957 59.57%
Thyroid receptor binding + 0.6962 69.62%
Glucocorticoid receptor binding + 0.6377 63.77%
Aromatase binding + 0.6459 64.59%
PPAR gamma + 0.5781 57.81%
Honey bee toxicity - 0.7338 73.38%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.8800 88.00%
Fish aquatic toxicity + 0.6835 68.35%

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
CHEMBL3401 O75469 Pregnane X receptor 92.68% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.15% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 91.91% 83.82%
CHEMBL2581 P07339 Cathepsin D 91.00% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.34% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.13% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.75% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.34% 97.25%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.18% 90.93%
CHEMBL3589 P55263 Adenosine kinase 85.45% 98.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.94% 97.36%
CHEMBL1977 P11473 Vitamin D receptor 84.53% 99.43%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.25% 97.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.28% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.64% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.54% 95.58%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.34% 97.29%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.04% 86.92%

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.
Diplospora dubia

Cross-Links

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PubChem 163040239
LOTUS LTS0060271
wikiData Q104973532