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methyl 4,8,9-trihydroxy-5-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-3-methyl-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 2aa5bf9c-2061-401e-ba26-5f2310b70f6f
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 4,8,9-trihydroxy-5-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H34O15/c1-13-10-18(35)24-26(39)23-17(34)8-6-16(27(23)48-33(24,29(13)41)31(43)46-5)15-7-9-20-22(25(15)38)19(36)12-32(47-20,30(42)45-4)28(40)14(2)11-21(37)44-3/h6-9,13-14,28-29,34,38-41H,10-12H2,1-5H3
InChI Key ANHDBSILTQXAEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H34O15
Molecular Weight 670.60 g/mol
Exact Mass 670.18977037 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4,8,9-trihydroxy-5-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-3-methyl-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 + 0.9548 95.48%
Caco-2 - 0.8387 83.87%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6088 60.88%
OATP2B1 inhibitior - 0.5673 56.73%
OATP1B1 inhibitior + 0.8533 85.33%
OATP1B3 inhibitior - 0.3376 33.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9398 93.98%
P-glycoprotein inhibitior + 0.7774 77.74%
P-glycoprotein substrate + 0.7200 72.00%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 0.6019 60.19%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.8662 86.62%
CYP2C9 inhibition - 0.7092 70.92%
CYP2C19 inhibition - 0.7992 79.92%
CYP2D6 inhibition - 0.8943 89.43%
CYP1A2 inhibition - 0.8205 82.05%
CYP2C8 inhibition + 0.5546 55.46%
CYP inhibitory promiscuity - 0.6451 64.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5846 58.46%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.7324 73.24%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7815 78.15%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5610 56.10%
Acute Oral Toxicity (c) I 0.6592 65.92%
Estrogen receptor binding + 0.8157 81.57%
Androgen receptor binding + 0.7726 77.26%
Thyroid receptor binding + 0.5912 59.12%
Glucocorticoid receptor binding + 0.8050 80.50%
Aromatase binding + 0.6914 69.14%
PPAR gamma + 0.6456 64.56%
Honey bee toxicity - 0.7512 75.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9952 99.52%

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 99.73% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.86% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.38% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.67% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.54% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.15% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.76% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.47% 96.38%
CHEMBL4208 P20618 Proteasome component C5 88.03% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.58% 96.37%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.46% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.30% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.26% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.65% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.97% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 82.83% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.46% 96.77%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.92% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.12% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.03% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.86% 94.00%

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 163057261
LOTUS LTS0157367
wikiData Q103816262