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7-hydroxy-6-[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-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic 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 fa3b662d-b767-418a-8e9d-56dc885fb7fe
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 7-hydroxy-6-[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-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
SMILES (Canonical) CC1C(C(CC(O1)OC2CC3=CCC(C(C3(CC2O)C)CCC(=O)C4=C(OC=C4)C)C(=O)O)OC)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)OC
SMILES (Isomeric) CC1C(C(CC(O1)OC2CC3=CCC(C(C3(CC2O)C)CCC(=O)C4=C(OC=C4)C)C(=O)O)OC)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)OC
InChI InChI=1S/C47H72O20/c1-21-26(13-14-59-21)29(49)12-11-28-27(45(54)55)10-9-25-15-31(30(50)19-47(25,28)5)63-36-16-32(56-6)42(22(2)60-36)65-37-17-33(57-7)43(23(3)61-37)66-38-18-34(58-8)44(24(4)62-38)67-46-41(53)40(52)39(51)35(20-48)64-46/h9,13-14,22-24,27-28,30-44,46,48,50-53H,10-12,15-20H2,1-8H3,(H,54,55)
InChI Key QYGUTIVIPHVESJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O20
Molecular Weight 957.10 g/mol
Exact Mass 956.46169468 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-hydroxy-6-[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-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9005 90.05%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8422 84.22%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.9850 98.50%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.6825 68.25%
CYP3A4 substrate + 0.7173 71.73%
CYP2C9 substrate - 0.6064 60.64%
CYP2D6 substrate - 0.8808 88.08%
CYP3A4 inhibition - 0.6533 65.33%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9138 91.38%
CYP2D6 inhibition - 0.9306 93.06%
CYP1A2 inhibition - 0.8139 81.39%
CYP2C8 inhibition + 0.6860 68.60%
CYP inhibitory promiscuity - 0.9179 91.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5128 51.28%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.5657 56.57%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7738 77.38%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9077 90.77%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7731 77.31%
Acute Oral Toxicity (c) I 0.5817 58.17%
Estrogen receptor binding + 0.8404 84.04%
Androgen receptor binding + 0.7227 72.27%
Thyroid receptor binding + 0.5661 56.61%
Glucocorticoid receptor binding + 0.8199 81.99%
Aromatase binding + 0.7079 70.79%
PPAR gamma + 0.8261 82.61%
Honey bee toxicity - 0.6424 64.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9788 97.88%

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 98.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.87% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.36% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.84% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.44% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 88.24% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.01% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.72% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.92% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.80% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 84.74% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.46% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.00% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.92% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.91% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.90% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.90% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.44% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.06% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.41% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.23% 98.95%

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 72800353
LOTUS LTS0117351
wikiData Q105230135