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3-[3-[6-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one

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 17bc350b-6d24-4f59-a652-341e14ad0ed6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 3-[3-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILES (Canonical) CC1=C(C(CCC1=O)(C)C)CCC(C)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O
SMILES (Isomeric) CC1=C(C(CCC1=O)(C)C)CCC(C)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O
InChI InChI=1S/C24H40O11/c1-11(5-6-13-12(2)14(26)7-8-24(13,3)4)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h11,15-23,25,27-31H,5-10H2,1-4H3
InChI Key OXNFPTIQZNEHBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40O11
Molecular Weight 504.60 g/mol
Exact Mass 504.25706209 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[6-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5587 55.87%
Caco-2 - 0.8053 80.53%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8873 88.73%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.8369 83.69%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5945 59.45%
P-glycoprotein inhibitior - 0.6045 60.45%
P-glycoprotein substrate - 0.7766 77.66%
CYP3A4 substrate + 0.6640 66.40%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.8229 82.29%
CYP2C19 inhibition - 0.8800 88.00%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition - 0.8284 82.84%
CYP inhibitory promiscuity - 0.8719 87.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6249 62.49%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9476 94.76%
Skin irritation - 0.6507 65.07%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5086 50.86%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5657 56.57%
Acute Oral Toxicity (c) III 0.5797 57.97%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.5280 52.80%
Thyroid receptor binding - 0.4910 49.10%
Glucocorticoid receptor binding - 0.5262 52.62%
Aromatase binding + 0.6141 61.41%
PPAR gamma + 0.5515 55.15%
Honey bee toxicity - 0.7978 79.78%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.9611 96.11%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.96% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.25% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.72% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.04% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.56% 96.61%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.14% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.80% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.25% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.48% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.61% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.71% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 83.21% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.99% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.38% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.30% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.13% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.69% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.02% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.21% 89.00%

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.
Salacia chinensis

Cross-Links

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PubChem 162971464
LOTUS LTS0159926
wikiData Q105202793