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9-[[6-[[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

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 d58cdb90-6cca-436e-a0c5-6c58894edba6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 9-[[6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILES (Canonical) CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)COC5(C(C(C(O5)CO)O)O)CO)O)O)O)C
SMILES (Isomeric) CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)COC5(C(C(C(O5)CO)O)O)CO)O)O)O)C
InChI InChI=1S/C27H38O14/c1-10-3-4-13-11(2)25(36)40-23(13)18-12(5-14(30)17(10)18)7-37-26-22(34)21(33)19(31)16(39-26)8-38-27(9-29)24(35)20(32)15(6-28)41-27/h5,11,13,15-16,18-24,26,28-29,31-35H,3-4,6-9H2,1-2H3
InChI Key KELHXUJPCIPENS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H38O14
Molecular Weight 586.60 g/mol
Exact Mass 586.22615588 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -2.96
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[[6-[[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6107 61.07%
Caco-2 - 0.8901 89.01%
Blood Brain Barrier - 0.5661 56.61%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8598 85.98%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8584 85.84%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5662 56.62%
P-glycoprotein inhibitior - 0.4944 49.44%
P-glycoprotein substrate - 0.5133 51.33%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8999 89.99%
CYP3A4 inhibition - 0.8815 88.15%
CYP2C9 inhibition - 0.8468 84.68%
CYP2C19 inhibition - 0.8721 87.21%
CYP2D6 inhibition - 0.9305 93.05%
CYP1A2 inhibition - 0.7718 77.18%
CYP2C8 inhibition + 0.5494 54.94%
CYP inhibitory promiscuity - 0.9439 94.39%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6289 62.89%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.6423 64.23%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.7232 72.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7040 70.40%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9114 91.14%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6538 65.38%
Acute Oral Toxicity (c) III 0.4916 49.16%
Estrogen receptor binding + 0.7419 74.19%
Androgen receptor binding + 0.7093 70.93%
Thyroid receptor binding - 0.6081 60.81%
Glucocorticoid receptor binding - 0.5063 50.63%
Aromatase binding + 0.5725 57.25%
PPAR gamma + 0.5977 59.77%
Honey bee toxicity - 0.7339 73.39%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9591 95.91%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.45% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.52% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL4072 P07858 Cathepsin B 94.41% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.66% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.39% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.53% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.44% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.90% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.01% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.68% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.68% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.87% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.25% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.05% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.22% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.09% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.08% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.76% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%
CHEMBL1871 P10275 Androgen Receptor 80.72% 96.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.27% 96.21%

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.
Cichorium endivia

Cross-Links

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PubChem 163092456
LOTUS LTS0220768
wikiData Q105140016