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[2-[12-Hydroxy-3-(2-hydroxypropan-2-yl)-10-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 b395231c-9007-4cb4-9815-39d73e149700
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [2-[12-hydroxy-3-(2-hydroxypropan-2-yl)-10-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)
SMILES (Isomeric)
InChI InChI=1S/C31H46O9/c1-10-15(2)25(38-17(4)32)16(3)20-22(33)27-21(23(34)26(20)37-9)24(35)28-30(7)13-11-18(29(5,6)36)39-19(30)12-14-31(28,8)40-27/h15-16,18-19,24-25,28,35-36H,10-14H2,1-9H3
InChI Key ZJQALHWZSULQNP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O9
Molecular Weight 562.70 g/mol
Exact Mass 562.31418304 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[12-Hydroxy-3-(2-hydroxypropan-2-yl)-10-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 + 0.9747 97.47%
Caco-2 - 0.7479 74.79%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8162 81.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior - 0.2851 28.51%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9197 91.97%
P-glycoprotein inhibitior + 0.7654 76.54%
P-glycoprotein substrate + 0.5926 59.26%
CYP3A4 substrate + 0.6967 69.67%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8928 89.28%
CYP3A4 inhibition - 0.5804 58.04%
CYP2C9 inhibition - 0.8530 85.30%
CYP2C19 inhibition - 0.8536 85.36%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.8652 86.52%
CYP2C8 inhibition + 0.5614 56.14%
CYP inhibitory promiscuity - 0.8643 86.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5924 59.24%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.5501 55.01%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5474 54.74%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5235 52.35%
skin sensitisation - 0.8404 84.04%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6331 63.31%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.7091 70.91%
Androgen receptor binding + 0.6796 67.96%
Thyroid receptor binding - 0.5564 55.64%
Glucocorticoid receptor binding + 0.7336 73.36%
Aromatase binding + 0.6843 68.43%
PPAR gamma + 0.7157 71.57%
Honey bee toxicity - 0.7792 77.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.86% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.62% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.02% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.76% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.36% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.20% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.99% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.69% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.65% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.45% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.29% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.62% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.33% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.64% 96.38%
CHEMBL1871 P10275 Androgen Receptor 85.14% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.10% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.89% 86.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.60% 85.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.39% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.99% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.60% 97.21%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.70% 82.69%
CHEMBL5028 O14672 ADAM10 82.27% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.11% 91.07%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.73% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.08% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.39% 94.00%

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 72968403
LOTUS LTS0111402
wikiData Q104202470