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10-Hydroxy-9-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11a-methyl-3-(2-methylfuran-3-yl)-1,5a,6,8,9,10,11,11b-octahydrobenzo[g][2]benzoxepin-5-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 c554949d-2f44-41e1-b10c-b3ccb36444e5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 10-hydroxy-9-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11a-methyl-3-(2-methylfuran-3-yl)-1,5a,6,8,9,10,11,11b-octahydrobenzo[g][2]benzoxepin-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70O19/c1-21-26(13-14-57-21)30-12-11-28-27(45(53)62-30)10-9-25-15-31(29(49)19-47(25,28)5)61-36-16-32(54-6)42(22(2)58-36)64-37-17-33(55-7)43(23(3)59-37)65-38-18-34(56-8)44(24(4)60-38)66-46-41(52)40(51)39(50)35(20-48)63-46/h9,12-14,22-24,27-29,31-44,46,48-52H,10-11,15-20H2,1-8H3
InChI Key DNAVWFLEYOGXRZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70O19
Molecular Weight 939.00 g/mol
Exact Mass 938.45113000 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 19
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-Hydroxy-9-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11a-methyl-3-(2-methylfuran-3-yl)-1,5a,6,8,9,10,11,11b-octahydrobenzo[g][2]benzoxepin-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9421 94.21%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7092 70.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.6510 65.10%
CYP3A4 substrate + 0.7368 73.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8753 87.53%
CYP3A4 inhibition - 0.7716 77.16%
CYP2C9 inhibition - 0.8525 85.25%
CYP2C19 inhibition - 0.8577 85.77%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.8387 83.87%
CYP2C8 inhibition + 0.6446 64.46%
CYP inhibitory promiscuity - 0.8532 85.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6045 60.45%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.6672 66.72%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8052 80.52%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6152 61.52%
skin sensitisation - 0.8748 87.48%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7019 70.19%
Acute Oral Toxicity (c) I 0.5365 53.65%
Estrogen receptor binding + 0.8395 83.95%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.5760 57.60%
Glucocorticoid receptor binding + 0.8265 82.65%
Aromatase binding + 0.7079 70.79%
PPAR gamma + 0.8222 82.22%
Honey bee toxicity - 0.5981 59.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9852 98.52%

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 99.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.37% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.21% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.44% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.09% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.01% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.99% 96.00%
CHEMBL220 P22303 Acetylcholinesterase 89.60% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.43% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.30% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.07% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.93% 97.33%
CHEMBL3401 O75469 Pregnane X receptor 85.77% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.76% 95.83%
CHEMBL2581 P07339 Cathepsin D 84.90% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.76% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.43% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.29% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 81.19% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.05% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.97% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 80.88% 97.79%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.19% 97.36%

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 72774919
LOTUS LTS0275528
wikiData Q104985436