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[2-[3-(2-Hydroxypropan-2-yl)-12-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

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 526b7305-76c2-45f8-ac43-2a965a36ff5e
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [2-[3-(2-hydroxypropan-2-yl)-12-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES (Canonical) CCC(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2OC)(CCC(O4)C(C)(C)O)C)C)OC(=O)C
SMILES (Isomeric) CCC(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2OC)(CCC(O4)C(C)(C)O)C)C)OC(=O)C
InChI InChI=1S/C31H46O8/c1-10-16(2)25(37-18(4)32)17(3)19-15-20(33)23-26(24(19)34)39-31(8)14-12-22-30(7,28(31)27(23)36-9)13-11-21(38-22)29(5,6)35/h15-17,21-22,25,27-28,35H,10-14H2,1-9H3
InChI Key VLSHHPMBFRCFNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O8
Molecular Weight 546.70 g/mol
Exact Mass 546.31926842 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.47
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[3-(2-Hydroxypropan-2-yl)-12-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.7179 71.79%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8134 81.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior - 0.3290 32.90%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9305 93.05%
P-glycoprotein inhibitior + 0.7849 78.49%
P-glycoprotein substrate + 0.5858 58.58%
CYP3A4 substrate + 0.7020 70.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition - 0.5799 57.99%
CYP2C9 inhibition - 0.8533 85.33%
CYP2C19 inhibition - 0.8392 83.92%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8759 87.59%
CYP2C8 inhibition + 0.5845 58.45%
CYP inhibitory promiscuity - 0.8828 88.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.5558 55.58%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6992 69.92%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5515 55.15%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5512 55.12%
Acute Oral Toxicity (c) III 0.5262 52.62%
Estrogen receptor binding + 0.7189 71.89%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding - 0.5251 52.51%
Glucocorticoid receptor binding + 0.7823 78.23%
Aromatase binding + 0.6762 67.62%
PPAR gamma + 0.6945 69.45%
Honey bee toxicity - 0.7876 78.76%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9867 98.67%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.57% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.26% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.10% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.41% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.60% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.41% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.85% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.63% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 89.35% 94.73%
CHEMBL230 P35354 Cyclooxygenase-2 89.12% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.96% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.44% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.67% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.50% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.22% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.90% 92.62%
CHEMBL1871 P10275 Androgen Receptor 84.44% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.97% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.46% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.21% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.83% 96.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.37% 95.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.34% 85.30%
CHEMBL255 P29275 Adenosine A2b receptor 81.10% 98.59%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.68% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.47% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.24% 100.00%

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 85083171
LOTUS LTS0096283
wikiData Q104199573