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2-[(2r,3r,4s,5r,6s)-6-[(1s)-1-[(2s,5r,7s,8r,9s)-2-[(5s)-5-[(2r,3s,4r,5r)-5-[(3s,4s,5r,6s)-6-Hydroxy-4-methoxy-3,5,6-trimethyl-tetrahydropyran-2-yl]-4-methoxy-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspi

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 352bdd3e-6de6-4f55-a22a-4881b27a5d35
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 2-[(2R,3R,4S,5R,6S)-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(5S)-5-[(2R,3S,4R,5R)-5-[(3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]ethaneperoxoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H74O14/c1-21-28(19-31(44)56-46)51-33(23(3)32(21)48-12)24(4)34-22(2)29(47-11)20-43(55-34)18-17-40(8,57-43)30-15-16-41(9,53-30)39-26(6)36(50-14)38(52-39)37-25(5)35(49-13)27(7)42(10,45)54-37/h21-30,32-39,45-46H,15-20H2,1-14H3/t21-,22-,23-,24+,25+,26+,27-,28-,29+,30?,32+,33+,34+,35+,36-,37?,38-,39-,40+,41+,42+,43-/m1/s1
InChI Key DHYSCHSUXDLLKZ-BOSQRHLKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H74O14
Molecular Weight 815.00 g/mol
Exact Mass 814.50785703 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.54
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2r,3r,4s,5r,6s)-6-[(1s)-1-[(2s,5r,7s,8r,9s)-2-[(5s)-5-[(2r,3s,4r,5r)-5-[(3s,4s,5r,6s)-6-Hydroxy-4-methoxy-3,5,6-trimethyl-tetrahydropyran-2-yl]-4-methoxy-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspi

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8928 89.28%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7361 73.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.8367 83.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6675 66.75%
P-glycoprotein inhibitior + 0.7687 76.87%
P-glycoprotein substrate + 0.7360 73.60%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 0.6022 60.22%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.8795 87.95%
CYP2C9 inhibition - 0.8145 81.45%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9406 94.06%
CYP1A2 inhibition - 0.8549 85.49%
CYP2C8 inhibition + 0.5889 58.89%
CYP inhibitory promiscuity - 0.9102 91.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6076 60.76%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.6825 68.25%
Skin corrosion - 0.9002 90.02%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3672 36.72%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8424 84.24%
Acute Oral Toxicity (c) I 0.7830 78.30%
Estrogen receptor binding + 0.6425 64.25%
Androgen receptor binding + 0.7095 70.95%
Thyroid receptor binding - 0.5556 55.56%
Glucocorticoid receptor binding + 0.7297 72.97%
Aromatase binding + 0.6495 64.95%
PPAR gamma + 0.7082 70.82%
Honey bee toxicity - 0.7216 72.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9204 92.04%

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 99.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.55% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.88% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.87% 97.14%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.20% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.68% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.54% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.69% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.01% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.54% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.36% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 86.24% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 85.76% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.67% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.55% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.15% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.59% 95.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.31% 93.04%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.97% 89.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.65% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.53% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 80.66% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.32% 97.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 194281
LOTUS LTS0094828
wikiData Q105103971