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8-[4-Hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-diene-14,21-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 50bfffd2-7c48-4d1b-985b-2548331bc088
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 8-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-diene-14,21-dione
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C6CC=C7C8C(COC8(OC7=O)C)OC(=O)C6CC=C5C4)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C6CC=C7C8C(COC8(OC7=O)C)OC(=O)C6CC=C5C4)C)C)C)OC)O
InChI InChI=1S/C40H58O15/c1-18-34(43)28(46-6)16-32(48-18)54-36-20(3)50-31(15-27(36)42)53-35-19(2)49-30(14-26(35)41)51-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-33-29(52-37(23)44)17-47-40(33,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3
InChI Key XRWWJGGSZAGWSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O15
Molecular Weight 778.90 g/mol
Exact Mass 778.37757114 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[4-Hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-diene-14,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8657 86.57%
OATP1B3 inhibitior + 0.9765 97.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6168 61.68%
BSEP inhibitior + 0.9271 92.71%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate + 0.7000 70.00%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8931 89.31%
CYP3A4 inhibition - 0.8053 80.53%
CYP2C9 inhibition - 0.9040 90.40%
CYP2C19 inhibition - 0.9701 97.01%
CYP2D6 inhibition - 0.9563 95.63%
CYP1A2 inhibition - 0.9054 90.54%
CYP2C8 inhibition + 0.6162 61.62%
CYP inhibitory promiscuity - 0.9656 96.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4368 43.68%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9167 91.67%
Skin irritation + 0.5239 52.39%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6547 65.47%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5552 55.52%
skin sensitisation - 0.9039 90.39%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6683 66.83%
Acute Oral Toxicity (c) I 0.6111 61.11%
Estrogen receptor binding + 0.8404 84.04%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding - 0.5323 53.23%
Glucocorticoid receptor binding + 0.7522 75.22%
Aromatase binding + 0.6406 64.06%
PPAR gamma + 0.7829 78.29%
Honey bee toxicity - 0.5980 59.80%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9614 96.14%

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 99.72% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.81% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.81% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.29% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.23% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.59% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.19% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.06% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.49% 95.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.55% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.23% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.91% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.87% 92.62%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.57% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.41% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.02% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.65% 92.94%

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 stauntonii

Cross-Links

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PubChem 163048043
LOTUS LTS0275700
wikiData Q105340855