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5-hydroxy-3-[5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-3H-pyrano[3,2-g]chromene-4,8-dione

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 93dda91a-8aa7-4323-b747-66f7f1758e14
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
IUPAC Name 5-hydroxy-3-[5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-3H-pyrano[3,2-g]chromene-4,8-dione
SMILES (Canonical) CC1(C(C(=O)C2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C4C(=O)C5=C(C(=C6C(=C5O)C=C(C(=O)O6)C(C)(C)C=C)C(C)(C)C=C)OC4(C)C)C
SMILES (Isomeric) CC1(C(C(=O)C2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C4C(=O)C5=C(C(=C6C(=C5O)C=C(C(=O)O6)C(C)(C)C=C)C(C)(C)C=C)OC4(C)C)C
InChI InChI=1S/C48H54O10/c1-17-43(5,6)25-21-23-33(49)27-35(51)29(47(13,14)57-39(27)31(45(9,10)19-3)37(23)55-41(25)53)30-36(52)28-34(50)24-22-26(44(7,8)18-2)42(54)56-38(24)32(46(11,12)20-4)40(28)58-48(30,15)16/h17-22,29-30,49-50H,1-4H2,5-16H3
InChI Key WJQSVSVZEZBANG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H54O10
Molecular Weight 790.90 g/mol
Exact Mass 790.37169792 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 12.00
Atomic LogP (AlogP) 9.80
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-3-[5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-3H-pyrano[3,2-g]chromene-4,8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9710 97.10%
Caco-2 - 0.8460 84.60%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8307 83.07%
OATP2B1 inhibitior + 0.5775 57.75%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.8907 89.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9319 93.19%
P-glycoprotein inhibitior + 0.7620 76.20%
P-glycoprotein substrate - 0.7096 70.96%
CYP3A4 substrate + 0.6506 65.06%
CYP2C9 substrate + 0.8367 83.67%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.6901 69.01%
CYP2C9 inhibition + 0.7374 73.74%
CYP2C19 inhibition - 0.7369 73.69%
CYP2D6 inhibition - 0.9409 94.09%
CYP1A2 inhibition - 0.9060 90.60%
CYP2C8 inhibition + 0.5971 59.71%
CYP inhibitory promiscuity - 0.7357 73.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9713 97.13%
Carcinogenicity (trinary) Non-required 0.4560 45.60%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8922 89.22%
Skin irritation - 0.7193 71.93%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3663 36.63%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8249 82.49%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6341 63.41%
Acute Oral Toxicity (c) III 0.5803 58.03%
Estrogen receptor binding + 0.7887 78.87%
Androgen receptor binding + 0.7587 75.87%
Thyroid receptor binding + 0.6646 66.46%
Glucocorticoid receptor binding + 0.7529 75.29%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.7497 74.97%
Honey bee toxicity - 0.8089 80.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9968 99.68%

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 99.54% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.46% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.23% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.47% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.36% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.66% 99.23%
CHEMBL4530 P00488 Coagulation factor XIII 86.54% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.14% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.74% 94.42%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.19% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.76% 94.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.45% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.58% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 81.55% 91.49%

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 10463004
LOTUS LTS0187650
wikiData Q105307008