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methyl 4,8,9-trihydroxy-2,3,6-trimethyl-1-oxo-7-[1,5,9-trihydroxy-10a-(hydroxymethyl)-3,6-dimethyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-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 ff060d31-32c7-4068-945a-8abbaac3bc5b
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 4,8,9-trihydroxy-2,3,6-trimethyl-1-oxo-7-[1,5,9-trihydroxy-10a-(hydroxymethyl)-3,6-dimethyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H36O13/c1-11-8-17-21(28(40)23-16(36)7-13(3)30(42)33(23,10-35)46-17)26(38)19(11)20-12(2)9-18-22(27(20)39)29(41)24-25(37)14(4)15(5)31(43)34(24,47-18)32(44)45-6/h8-9,13-15,30-31,35,38-43H,7,10H2,1-6H3
InChI Key MEZQVDOVJZCSEH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H36O13
Molecular Weight 652.60 g/mol
Exact Mass 652.21559120 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4,8,9-trihydroxy-2,3,6-trimethyl-1-oxo-7-[1,5,9-trihydroxy-10a-(hydroxymethyl)-3,6-dimethyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-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 + 0.8848 88.48%
Caco-2 - 0.8254 82.54%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6843 68.43%
OATP2B1 inhibitior - 0.5657 56.57%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.8356 83.56%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8999 89.99%
P-glycoprotein inhibitior + 0.7071 70.71%
P-glycoprotein substrate + 0.6000 60.00%
CYP3A4 substrate + 0.6607 66.07%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8580 85.80%
CYP3A4 inhibition - 0.8257 82.57%
CYP2C9 inhibition - 0.6883 68.83%
CYP2C19 inhibition - 0.7871 78.71%
CYP2D6 inhibition - 0.9293 92.93%
CYP1A2 inhibition - 0.7938 79.38%
CYP2C8 inhibition + 0.5647 56.47%
CYP inhibitory promiscuity - 0.6396 63.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6059 60.59%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8915 89.15%
Skin irritation - 0.7754 77.54%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4332 43.32%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8684 86.84%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7681 76.81%
Acute Oral Toxicity (c) I 0.6461 64.61%
Estrogen receptor binding + 0.7808 78.08%
Androgen receptor binding + 0.7220 72.20%
Thyroid receptor binding + 0.5640 56.40%
Glucocorticoid receptor binding + 0.7269 72.69%
Aromatase binding + 0.7259 72.59%
PPAR gamma + 0.6859 68.59%
Honey bee toxicity - 0.8167 81.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9816 98.16%

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 99.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.12% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.66% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.35% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.81% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.30% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.30% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.01% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.86% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.51% 90.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.94% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.50% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.77% 99.15%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.44% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.30% 96.38%

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.
There are no matching plants.

Cross-Links

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PubChem 74076415
LOTUS LTS0244283
wikiData Q104171619