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2-[7-hydroxy-6-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

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 df5621f8-4d84-4b14-bdb7-7e46e36aff38
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 2-[7-hydroxy-6-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC(C(C5(CC4O)C)CC(=O)O)OC(=O)C6=C(OC=C6)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC(C(C5(CC4O)C)CC(=O)O)OC(=O)C6=C(OC=C6)C)C)C)OC)O
InChI InChI=1S/C40H60O16/c1-19-24(11-12-49-19)39(45)54-27-10-9-23-13-28(26(41)18-40(23,5)25(27)14-32(42)43)53-33-16-30(47-7)37(21(3)51-33)56-35-17-31(48-8)38(22(4)52-35)55-34-15-29(46-6)36(44)20(2)50-34/h9,11-12,20-22,25-31,33-38,41,44H,10,13-18H2,1-8H3,(H,42,43)
InChI Key OFFPGIZHPBLQCH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O16
Molecular Weight 796.90 g/mol
Exact Mass 796.38813582 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.66
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[7-hydroxy-6-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 0.8698 86.98%
OATP1B1 inhibitior + 0.8488 84.88%
OATP1B3 inhibitior + 0.8300 83.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9750 97.50%
P-glycoprotein inhibitior + 0.7580 75.80%
P-glycoprotein substrate + 0.7067 70.67%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.5562 55.62%
CYP2C9 inhibition - 0.8547 85.47%
CYP2C19 inhibition - 0.9049 90.49%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition - 0.8004 80.04%
CYP2C8 inhibition + 0.6030 60.30%
CYP inhibitory promiscuity - 0.8718 87.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4374 43.74%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.6252 62.52%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7082 70.82%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7975 79.75%
Acute Oral Toxicity (c) I 0.6103 61.03%
Estrogen receptor binding + 0.8119 81.19%
Androgen receptor binding + 0.6582 65.82%
Thyroid receptor binding - 0.5203 52.03%
Glucocorticoid receptor binding + 0.8012 80.12%
Aromatase binding + 0.6751 67.51%
PPAR gamma + 0.7623 76.23%
Honey bee toxicity - 0.7278 72.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9930 99.30%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 91.30% 90.17%
CHEMBL1914 P06276 Butyrylcholinesterase 90.23% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.01% 86.33%
CHEMBL4208 P20618 Proteasome component C5 87.28% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.91% 85.14%
CHEMBL2581 P07339 Cathepsin D 86.66% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.54% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 85.28% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.22% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.45% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.87% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.95% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.77% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.74% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.22% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.09% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.71% 99.23%
CHEMBL5028 O14672 ADAM10 81.22% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.68% 93.00%

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.
Vincetoxicum atratum

Cross-Links

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PubChem 74410400
LOTUS LTS0267323
wikiData Q105190967