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Varioxiranol F

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 fec48623-8bc0-4afa-b736-ad5bf165c978
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
IUPAC Name (1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-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) CCCC(C(C=CC1=C(C(=CC=C1)OC)COC(C)(C)C(CC2=C3C(=C(C=C2)O)C(=O)C4=C(O3)C=C(C5=C4C(C(CO5)C(=C)C)O)C)O)O)O
SMILES (Isomeric) CCC[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)OC)COC(C)(C)[C@H](CC2=C3C(=C(C=C2)O)C(=O)C4=C(O3)C=C(C5=C4[C@@H]([C@H](CO5)C(=C)C)O)C)O)O)O
InChI InChI=1S/C40H48O10/c1-8-10-27(41)28(42)15-13-23-11-9-12-30(47-7)26(23)20-49-40(5,6)32(44)18-24-14-16-29(43)33-37(46)34-31(50-39(24)33)17-22(4)38-35(34)36(45)25(19-48-38)21(2)3/h9,11-17,25,27-28,32,36,41-45H,2,8,10,18-20H2,1,3-7H3/b15-13+/t25-,27+,28-,32+,36-/m1/s1
InChI Key BNTXWMVHNUEIIH-NAIJDBKJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48O10
Molecular Weight 688.80 g/mol
Exact Mass 688.32474772 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Varioxiranol F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9629 96.29%
Caco-2 - 0.8431 84.31%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7724 77.24%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.8519 85.19%
OATP1B3 inhibitior + 0.8814 88.14%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9561 95.61%
P-glycoprotein inhibitior + 0.7911 79.11%
P-glycoprotein substrate + 0.7322 73.22%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 0.5923 59.23%
CYP2D6 substrate - 0.8173 81.73%
CYP3A4 inhibition - 0.7909 79.09%
CYP2C9 inhibition - 0.6700 67.00%
CYP2C19 inhibition - 0.5680 56.80%
CYP2D6 inhibition - 0.8846 88.46%
CYP1A2 inhibition + 0.5229 52.29%
CYP2C8 inhibition + 0.8085 80.85%
CYP inhibitory promiscuity - 0.8834 88.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6849 68.49%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.7416 74.16%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7548 75.48%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8180 81.80%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7078 70.78%
Acute Oral Toxicity (c) III 0.5493 54.93%
Estrogen receptor binding + 0.8592 85.92%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding + 0.5975 59.75%
Glucocorticoid receptor binding + 0.8088 80.88%
Aromatase binding + 0.6803 68.03%
PPAR gamma + 0.7115 71.15%
Honey bee toxicity - 0.6049 60.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9904 99.04%

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%
CHEMBL2581 P07339 Cathepsin D 99.50% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.16% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.90% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.00% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 96.85% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.84% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.52% 85.14%
CHEMBL2535 P11166 Glucose transporter 95.76% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.21% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.58% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.10% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.11% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.81% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.72% 93.99%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.93% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.57% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.54% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.12% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.94% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.93% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.76% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.33% 95.50%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 84.93% 94.03%
CHEMBL340 P08684 Cytochrome P450 3A4 83.72% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.19% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.05% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.83% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.33% 97.25%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 80.89% 95.39%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.48% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.28% 99.15%

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 122398120
LOTUS LTS0201044
wikiData Q77565858