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3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-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 45d895ba-be59-41a5-b4c9-a4ec17c831dd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)C)O)O)OC8C(C(C(C(O8)C)O)OC)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)OC)O)O)O
InChI InChI=1S/C38H42O18/c1-11-9-10-17-20-18(11)34(46)54-30-19-15(26(42)22(21(20)30)35(47)52-17)7-6-8-16(19)53-37-32(27(43)23(39)12(2)50-37)56-38-33(28(44)24(40)13(3)51-38)55-36-29(45)31(48-5)25(41)14(4)49-36/h6-10,12-14,23-25,27-29,31-33,36-45H,1-5H3/t12-,13-,14-,23+,24+,25+,27+,28+,29-,31+,32-,33-,36-,37+,38-/m1/s1
InChI Key VDROCAXFBDYXRD-PMVAQOBLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H42O18
Molecular Weight 786.70 g/mol
Exact Mass 786.23711449 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6020 60.20%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5516 55.16%
OATP2B1 inhibitior - 0.5610 56.10%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.8833 88.33%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8168 81.68%
P-glycoprotein inhibitior + 0.6097 60.97%
P-glycoprotein substrate + 0.7838 78.38%
CYP3A4 substrate + 0.6964 69.64%
CYP2C9 substrate + 0.5282 52.82%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9856 98.56%
CYP2C19 inhibition - 0.9666 96.66%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.5485 54.85%
CYP inhibitory promiscuity - 0.8932 89.32%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4710 47.10%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.7539 75.39%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis + 0.5763 57.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9287 92.87%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9268 92.68%
Acute Oral Toxicity (c) III 0.5687 56.87%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.6257 62.57%
Thyroid receptor binding + 0.5425 54.25%
Glucocorticoid receptor binding + 0.6495 64.95%
Aromatase binding + 0.5884 58.84%
PPAR gamma + 0.7278 72.78%
Honey bee toxicity - 0.6703 67.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9026 90.26%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.00% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.46% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.81% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.71% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.96% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.11% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.66% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.80% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.90% 93.65%
CHEMBL4530 P00488 Coagulation factor XIII 83.25% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.70% 96.00%

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.
Glehnia littoralis

Cross-Links

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PubChem 101657145
NPASS NPC66835
LOTUS LTS0237252
wikiData Q105284337