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Butyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate

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 abbe43a6-af7d-4252-9483-458d21cf04d3
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name butyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O8/c1-8-9-12-35-21(31)10-11-28(5)20-13-17-23(16(2)18-15-36-26(32)22(18)24(17)34-7)37-29(20,6)14-19(30)25(28)27(3,4)33/h19-20,25,30,33H,8-15H2,1-7H3
InChI Key CEQALDJQYZPGBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O8
Molecular Weight 518.60 g/mol
Exact Mass 518.28796829 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Butyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9365 93.65%
Caco-2 - 0.6348 63.48%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7940 79.40%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.7285 72.85%
P-glycoprotein substrate + 0.6454 64.54%
CYP3A4 substrate + 0.7162 71.62%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.5141 51.41%
CYP2C9 inhibition - 0.7980 79.80%
CYP2C19 inhibition - 0.7562 75.62%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition - 0.8111 81.11%
CYP2C8 inhibition + 0.7247 72.47%
CYP inhibitory promiscuity - 0.8117 81.17%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8769 87.69%
Skin irritation - 0.7813 78.13%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5281 52.81%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8990 89.90%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6247 62.47%
Acute Oral Toxicity (c) III 0.3245 32.45%
Estrogen receptor binding + 0.8408 84.08%
Androgen receptor binding + 0.6974 69.74%
Thyroid receptor binding - 0.5235 52.35%
Glucocorticoid receptor binding + 0.8186 81.86%
Aromatase binding + 0.7954 79.54%
PPAR gamma + 0.7248 72.48%
Honey bee toxicity - 0.7655 76.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9839 98.39%

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 98.40% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.52% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 95.07% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.17% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.15% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.42% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.00% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.94% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.49% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.07% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.50% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.49% 96.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.24% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.20% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 87.38% 93.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.79% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.62% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.46% 92.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.38% 80.78%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.01% 97.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.88% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.82% 97.21%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.42% 82.38%
CHEMBL5255 O00206 Toll-like receptor 4 80.98% 92.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.74% 97.05%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.28% 96.00%

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 163063506
LOTUS LTS0158381
wikiData Q103817659