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5-hydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-10-[2-[(2S)-oxiran-2-yl]propan-2-yl]pyrano[3,2-g]chromen-8-one

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 91de19e1-e48b-45fc-8fc1-05e0f81c3a65
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
IUPAC Name 5-hydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-10-[2-[(2S)-oxiran-2-yl]propan-2-yl]pyrano[3,2-g]chromen-8-one
SMILES (Canonical) CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C4CO4)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)[C@H]4CO4)C
InChI InChI=1S/C24H28O5/c1-8-22(2,3)15-11-14-18(25)13-9-10-23(4,5)29-20(13)17(19(14)28-21(15)26)24(6,7)16-12-27-16/h8-11,16,25H,1,12H2,2-7H3/t16-/m1/s1
InChI Key IYPNGWLLGHHVAB-MRXNPFEDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28O5
Molecular Weight 396.50 g/mol
Exact Mass 396.19367399 g/mol
Topological Polar Surface Area (TPSA) 68.30 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-10-[2-[(2S)-oxiran-2-yl]propan-2-yl]pyrano[3,2-g]chromen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9857 98.57%
Caco-2 - 0.5425 54.25%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7137 71.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8489 84.89%
OATP1B3 inhibitior + 0.9515 95.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8620 86.20%
P-glycoprotein inhibitior + 0.7913 79.13%
P-glycoprotein substrate + 0.5177 51.77%
CYP3A4 substrate + 0.6577 65.77%
CYP2C9 substrate - 0.6307 63.07%
CYP2D6 substrate - 0.8403 84.03%
CYP3A4 inhibition - 0.6111 61.11%
CYP2C9 inhibition - 0.7132 71.32%
CYP2C19 inhibition - 0.5143 51.43%
CYP2D6 inhibition - 0.8751 87.51%
CYP1A2 inhibition + 0.5390 53.90%
CYP2C8 inhibition + 0.5252 52.52%
CYP inhibitory promiscuity - 0.8181 81.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.6333 63.33%
Skin irritation - 0.6997 69.97%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4436 44.36%
Micronuclear + 0.5533 55.33%
Hepatotoxicity + 0.5181 51.81%
skin sensitisation - 0.6624 66.24%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9201 92.01%
Acute Oral Toxicity (c) III 0.4877 48.77%
Estrogen receptor binding + 0.9311 93.11%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding + 0.7671 76.71%
Glucocorticoid receptor binding + 0.7942 79.42%
Aromatase binding + 0.8553 85.53%
PPAR gamma + 0.7752 77.52%
Honey bee toxicity - 0.7798 77.98%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9962 99.62%

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 99.67% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.04% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.03% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.52% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.42% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.20% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.90% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.04% 99.23%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.34% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.82% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.73% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.41% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.35% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.80% 94.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.65% 80.96%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.17% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.99% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.63% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.22% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.58% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 81.27% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.58% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.45% 90.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.22% 91.07%
CHEMBL1871 P10275 Androgen Receptor 80.17% 96.43%

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 163030632
LOTUS LTS0136671
wikiData Q105122858