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2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

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 89288686-0291-4d46-940d-5f7355d66017
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(C)O
SMILES (Isomeric) CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(C)O
InChI InChI=1S/C24H42O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3
InChI Key KMKOQWRLJQCOTQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42O11
Molecular Weight 506.60 g/mol
Exact Mass 506.27271215 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.07
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-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 - 0.5000 50.00%
Caco-2 - 0.8252 82.52%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7982 79.82%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.8939 89.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5686 56.86%
P-glycoprotein inhibitior - 0.6019 60.19%
P-glycoprotein substrate - 0.5217 52.17%
CYP3A4 substrate + 0.6740 67.40%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.9193 91.93%
CYP2C9 inhibition - 0.8462 84.62%
CYP2C19 inhibition - 0.8890 88.90%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.9094 90.94%
CYP2C8 inhibition - 0.5832 58.32%
CYP inhibitory promiscuity - 0.9094 90.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6160 61.60%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.6394 63.94%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6607 66.07%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6934 69.34%
skin sensitisation - 0.8819 88.19%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7064 70.64%
Acute Oral Toxicity (c) I 0.4491 44.91%
Estrogen receptor binding + 0.6199 61.99%
Androgen receptor binding + 0.5520 55.20%
Thyroid receptor binding + 0.5354 53.54%
Glucocorticoid receptor binding + 0.5984 59.84%
Aromatase binding + 0.6935 69.35%
PPAR gamma + 0.5364 53.64%
Honey bee toxicity - 0.7844 78.44%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7550 75.50%
Fish aquatic toxicity + 0.9180 91.80%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.98% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 92.73% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.31% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.11% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.25% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.09% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.21% 97.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.99% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.31% 96.61%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.10% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.00% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.68% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.90% 97.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.64% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 84.60% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.91% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.90% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.44% 89.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.93% 97.36%
CHEMBL4581 P52732 Kinesin-like protein 1 81.40% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.35% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.65% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.41% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.02% 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.
Myrsine seguinii

Cross-Links

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PubChem 85343217
LOTUS LTS0036971
wikiData Q105143008