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8-(2,3-dimethoxy-3-methylbutyl)-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-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 2c7ae948-d0ba-470c-a488-48e6c825d917
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
IUPAC Name 8-(2,3-dimethoxy-3-methylbutyl)-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILES (Canonical) CC1=CC2=C(C3=C1OCC(C3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC(C(C)(C)OC)OC)O
SMILES (Isomeric) CC1=CC2=C(C3=C1OCC(C3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC(C(C)(C)OC)OC)O
InChI InChI=1S/C27H32O7/c1-13(2)16-12-33-25-14(3)10-18-21(22(25)23(16)29)24(30)20-17(28)9-8-15(26(20)34-18)11-19(31-6)27(4,5)32-7/h8-10,16,19,23,28-29H,1,11-12H2,2-7H3
InChI Key ZYENQXOKBJDPNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32O7
Molecular Weight 468.50 g/mol
Exact Mass 468.21480336 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(2,3-dimethoxy-3-methylbutyl)-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9831 98.31%
Caco-2 - 0.6249 62.49%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7187 71.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9116 91.16%
OATP1B3 inhibitior + 0.8522 85.22%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7116 71.16%
P-glycoprotein inhibitior + 0.7719 77.19%
P-glycoprotein substrate + 0.5147 51.47%
CYP3A4 substrate + 0.6377 63.77%
CYP2C9 substrate - 0.5802 58.02%
CYP2D6 substrate - 0.8044 80.44%
CYP3A4 inhibition - 0.7298 72.98%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.7467 74.67%
CYP2D6 inhibition - 0.7874 78.74%
CYP1A2 inhibition + 0.7486 74.86%
CYP2C8 inhibition + 0.6225 62.25%
CYP inhibitory promiscuity - 0.5110 51.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7353 73.53%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8563 85.63%
Skin irritation - 0.7845 78.45%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5694 56.94%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.6860 68.60%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7039 70.39%
Acute Oral Toxicity (c) III 0.6590 65.90%
Estrogen receptor binding + 0.8104 81.04%
Androgen receptor binding + 0.7405 74.05%
Thyroid receptor binding + 0.6166 61.66%
Glucocorticoid receptor binding + 0.8429 84.29%
Aromatase binding + 0.7911 79.11%
PPAR gamma + 0.7577 75.77%
Honey bee toxicity - 0.6286 62.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9808 98.08%

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 99.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.58% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.45% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.51% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.56% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.85% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.44% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.39% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.54% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.38% 89.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.21% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.10% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.93% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.39% 95.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.53% 90.93%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.23% 93.65%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.84% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.21% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.81% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.78% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.43% 93.99%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.79% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.60% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.08% 97.09%

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 163063780
LOTUS LTS0230778
wikiData Q104202918