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2-[[5-(1-hydroxy-3-methylbut-2-enyl)oxolan-2-yl]methyl]-2'-[2-[3-(10-hydroxy-5-methyldeca-3,5,7-trienyl)oxiran-2-yl]propyl]-4-methylspiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-3',8'-diol

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 76e3e9c6-0fe9-4cb7-816f-b7e1bffab6fb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 2-[[5-(1-hydroxy-3-methylbut-2-enyl)oxolan-2-yl]methyl]-2'-[2-[3-(10-hydroxy-5-methyldeca-3,5,7-trienyl)oxiran-2-yl]propyl]-4-methylspiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-3',8'-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60O9/c1-24(2)17-30(41)33-15-14-28(44-33)20-29-18-26(4)22-39(47-29)23-32(43)38-36(48-39)21-31(42)35(46-38)19-27(5)37-34(45-37)13-9-8-12-25(3)11-7-6-10-16-40/h6-8,11-12,17,22,27-38,40-43H,9-10,13-16,18-21,23H2,1-5H3
InChI Key SDJYEWFANSAKEP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O9
Molecular Weight 672.90 g/mol
Exact Mass 672.42373349 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5-(1-hydroxy-3-methylbut-2-enyl)oxolan-2-yl]methyl]-2'-[2-[3-(10-hydroxy-5-methyldeca-3,5,7-trienyl)oxiran-2-yl]propyl]-4-methylspiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-3',8'-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8785 87.85%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7546 75.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8011 80.11%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8702 87.02%
P-glycoprotein inhibitior + 0.6990 69.90%
P-glycoprotein substrate + 0.7212 72.12%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8160 81.60%
CYP3A4 inhibition - 0.6200 62.00%
CYP2C9 inhibition - 0.8257 82.57%
CYP2C19 inhibition - 0.8639 86.39%
CYP2D6 inhibition - 0.9089 90.89%
CYP1A2 inhibition - 0.8247 82.47%
CYP2C8 inhibition + 0.6977 69.77%
CYP inhibitory promiscuity - 0.8741 87.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4510 45.10%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.6094 60.94%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.5452 54.52%
Human Ether-a-go-go-Related Gene inhibition + 0.7674 76.74%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5421 54.21%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6923 69.23%
Acute Oral Toxicity (c) III 0.4830 48.30%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding + 0.6638 66.38%
Thyroid receptor binding - 0.5383 53.83%
Glucocorticoid receptor binding + 0.6227 62.27%
Aromatase binding + 0.5240 52.40%
PPAR gamma + 0.7107 71.07%
Honey bee toxicity - 0.7169 71.69%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8952 89.52%

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 98.95% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.93% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.63% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.13% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.68% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.79% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.81% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.29% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.87% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.41% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.26% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.09% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.40% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.08% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.97% 96.61%
CHEMBL2581 P07339 Cathepsin D 84.57% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.94% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.94% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.91% 90.08%
CHEMBL4208 P20618 Proteasome component C5 82.80% 90.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.28% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.94% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.36% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.07% 86.33%
CHEMBL1977 P11473 Vitamin D receptor 80.31% 99.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.20% 90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73073195
LOTUS LTS0024648
wikiData Q105250695