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[(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate

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 e1bf288a-0093-460d-af64-d058178d152b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(=O)CC2OC)C)O)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC(=O)C)OC)OC)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](OC(=O)C[C@H]2OC)C)O)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)OC(=O)C)OC)OC)O
InChI InChI=1S/C35H58O17/c1-15-31(22(38)11-28(45-15)51-34-17(3)43-26(39)12-23(34)40-7)49-27-10-21(37)32(16(2)44-27)50-29-14-25(42-9)35(19(5)47-29)52-30-13-24(41-8)33(18(4)46-30)48-20(6)36/h15-19,21-25,27-35,37-38H,10-14H2,1-9H3/t15-,16-,17-,18-,19-,21-,22+,23-,24-,25+,27+,28+,29+,30+,31-,32-,33-,34-,35-/m1/s1
InChI Key AAOAYBHFSKHXCG-ZLHKGBJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O17
Molecular Weight 750.80 g/mol
Exact Mass 750.36740038 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7895 78.95%
Caco-2 - 0.8493 84.93%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6930 69.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8428 84.28%
OATP1B3 inhibitior + 0.8801 88.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7844 78.44%
P-glycoprotein inhibitior + 0.7257 72.57%
P-glycoprotein substrate - 0.6313 63.13%
CYP3A4 substrate + 0.6303 63.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8988 89.88%
CYP3A4 inhibition - 0.9644 96.44%
CYP2C9 inhibition - 0.9787 97.87%
CYP2C19 inhibition - 0.9742 97.42%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.9641 96.41%
CYP2C8 inhibition - 0.9354 93.54%
CYP inhibitory promiscuity - 0.9781 97.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6221 62.21%
Eye corrosion - 0.9708 97.08%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5698 56.98%
skin sensitisation - 0.9374 93.74%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.5658 56.58%
Acute Oral Toxicity (c) III 0.6708 67.08%
Estrogen receptor binding + 0.7390 73.90%
Androgen receptor binding + 0.5379 53.79%
Thyroid receptor binding - 0.5393 53.93%
Glucocorticoid receptor binding + 0.6642 66.42%
Aromatase binding + 0.5792 57.92%
PPAR gamma + 0.6732 67.32%
Honey bee toxicity - 0.7393 73.93%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.6247 62.47%

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 95.33% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.02% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.11% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.55% 99.23%
CHEMBL2581 P07339 Cathepsin D 85.67% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.93% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.56% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.94% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.37% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.28% 94.45%

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.
Periploca forrestii

Cross-Links

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PubChem 163027095
LOTUS LTS0266798
wikiData Q104908244