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methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-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 9e3a2be0-1c12-4f88-89e5-f963d0a6213a
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenols
IUPAC Name methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
SMILES (Canonical) CC1CC(=O)OC1C2(CC(=O)C3=C(C=CC(=C3O2)C4=C5C(=C(C=C4C)O)C(=O)CC(O5)(C6CCC(=O)O6)C(=O)OC)O)C(=O)OC
SMILES (Isomeric) CC1CC(=O)OC1C2(CC(=O)C3=C(C=CC(=C3O2)C4=C5C(=C(C=C4C)O)C(=O)CC(O5)(C6CCC(=O)O6)C(=O)OC)O)C(=O)OC
InChI InChI=1S/C32H30O14/c1-13-9-17(34)25-18(35)11-31(29(39)41-3,20-7-8-21(37)43-20)46-27(25)23(13)15-5-6-16(33)24-19(36)12-32(30(40)42-4,45-26(15)24)28-14(2)10-22(38)44-28/h5-6,9,14,20,28,33-34H,7-8,10-12H2,1-4H3
InChI Key FNECASLUPFDXDD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O14
Molecular Weight 638.60 g/mol
Exact Mass 638.16355563 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.48
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8917 89.17%
Caco-2 - 0.8057 80.57%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8724 87.24%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8343 83.43%
OATP1B3 inhibitior + 0.8873 88.73%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8915 89.15%
P-glycoprotein inhibitior + 0.8219 82.19%
P-glycoprotein substrate + 0.5788 57.88%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate + 0.8152 81.52%
CYP2D6 substrate - 0.8500 85.00%
CYP3A4 inhibition - 0.7329 73.29%
CYP2C9 inhibition - 0.8176 81.76%
CYP2C19 inhibition - 0.8531 85.31%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.6623 66.23%
CYP2C8 inhibition + 0.6930 69.30%
CYP inhibitory promiscuity - 0.8249 82.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4218 42.18%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3595 35.95%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9220 92.20%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5642 56.42%
Acute Oral Toxicity (c) I 0.5330 53.30%
Estrogen receptor binding + 0.8075 80.75%
Androgen receptor binding + 0.7688 76.88%
Thyroid receptor binding + 0.5897 58.97%
Glucocorticoid receptor binding + 0.8345 83.45%
Aromatase binding + 0.6915 69.15%
PPAR gamma + 0.6322 63.22%
Honey bee toxicity - 0.8286 82.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9863 98.63%

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 99.77% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.93% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.88% 96.38%
CHEMBL4208 P20618 Proteasome component C5 91.86% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.49% 96.21%
CHEMBL1951 P21397 Monoamine oxidase A 90.98% 91.49%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.28% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.76% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.65% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.61% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.98% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.81% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.00% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.25% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.80% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.20% 92.94%
CHEMBL5028 O14672 ADAM10 85.17% 97.50%
CHEMBL2535 P11166 Glucose transporter 84.30% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.05% 93.40%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.01% 91.79%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.10% 90.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.02% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.47% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.12% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.28% 90.71%

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 163064136
LOTUS LTS0044801
wikiData Q104166559