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methyl (2R,3R,4S,4aR)-7-[(5R,6R,10aR)-1,5,9-trihydroxy-3,6-dimethyl-8-oxo-10a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-2,3,6-trimethyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

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 81d6fef8-cb57-4075-bc4a-f6e6945b2189
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl (2R,3R,4S,4aR)-7-[(5R,6R,10aR)-1,5,9-trihydroxy-3,6-dimethyl-8-oxo-10a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-2,3,6-trimethyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H46O17/c1-12-9-19-23(31(46)25-18(41)8-14(3)35(50)39(25,56-19)11-54-37-34(49)33(48)28(43)17(6)55-37)29(44)21(12)22-13(2)10-20-24(30(22)45)32(47)26-27(42)15(4)16(5)36(51)40(26,57-20)38(52)53-7/h9-10,14-17,28,33-37,43-51H,8,11H2,1-7H3/t14-,15-,16-,17+,28+,33-,34-,35-,36+,37-,39+,40-/m1/s1
InChI Key TYNIMWUXFYKHJO-LSWDFQARSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46O17
Molecular Weight 798.80 g/mol
Exact Mass 798.27349999 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.38
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R,3R,4S,4aR)-7-[(5R,6R,10aR)-1,5,9-trihydroxy-3,6-dimethyl-8-oxo-10a-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-2,3,6-trimethyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8276 82.76%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7303 73.03%
OATP2B1 inhibitior - 0.7056 70.56%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.8677 86.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8866 88.66%
P-glycoprotein inhibitior + 0.7169 71.69%
P-glycoprotein substrate + 0.6510 65.10%
CYP3A4 substrate + 0.6882 68.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition - 0.9131 91.31%
CYP2C9 inhibition - 0.7431 74.31%
CYP2C19 inhibition - 0.7844 78.44%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.8038 80.38%
CYP2C8 inhibition + 0.6694 66.94%
CYP inhibitory promiscuity - 0.7615 76.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6118 61.18%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.7751 77.51%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6625 66.25%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.6518 65.18%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8354 83.54%
Acute Oral Toxicity (c) I 0.6166 61.66%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding + 0.5584 55.84%
Glucocorticoid receptor binding + 0.7419 74.19%
Aromatase binding + 0.7199 71.99%
PPAR gamma + 0.7558 75.58%
Honey bee toxicity - 0.7728 77.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9911 99.11%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.49% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.18% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.37% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.23% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.51% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.20% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 87.10% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL4208 P20618 Proteasome component C5 86.07% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.56% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.41% 96.38%
CHEMBL5028 O14672 ADAM10 82.88% 97.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.33% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.33% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.63% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.44% 99.17%

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 23643643
LOTUS LTS0027270
wikiData Q105267434