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(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione

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 fa83c110-23ad-4bdc-bf5b-1a8ebc24a964
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
SMILES (Canonical) CCC(C)C(=O)C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2)(CCC(O4)C(C)(C)O)C)C
SMILES (Isomeric) CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@](C3C2)(CC[C@@H](O4)C(C)(C)O)C)C
InChI InChI=1S/C28H40O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13,15-16,20-22,32H,8-12,14H2,1-7H3/t15-,16-,20?,21+,22+,27+,28+/m0/s1
InChI Key NTPNSKLZWVYKGK-DMBAJPFZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H40O6
Molecular Weight 472.60 g/mol
Exact Mass 472.28248899 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.5645 56.45%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8181 81.81%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior + 0.8228 82.28%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6064 60.64%
BSEP inhibitior + 0.9610 96.10%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate - 0.5351 53.51%
CYP3A4 substrate + 0.6634 66.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition - 0.5068 50.68%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.8698 86.98%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8836 88.36%
CYP2C8 inhibition + 0.4617 46.17%
CYP inhibitory promiscuity - 0.8895 88.95%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9458 94.58%
Skin irritation + 0.5090 50.90%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7058 70.58%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5490 54.90%
skin sensitisation - 0.7840 78.40%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8530 85.30%
Acute Oral Toxicity (c) III 0.6081 60.81%
Estrogen receptor binding + 0.7836 78.36%
Androgen receptor binding + 0.6570 65.70%
Thyroid receptor binding + 0.5337 53.37%
Glucocorticoid receptor binding + 0.8643 86.43%
Aromatase binding + 0.7529 75.29%
PPAR gamma + 0.6483 64.83%
Honey bee toxicity - 0.8910 89.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9865 98.65%

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
CHEMBL2581 P07339 Cathepsin D 98.14% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.80% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.32% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.12% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.91% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.19% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.93% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.42% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.91% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.72% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.15% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 86.53% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.66% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.51% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.34% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 84.42% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.94% 96.95%
CHEMBL1871 P10275 Androgen Receptor 83.85% 96.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.58% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.72% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.39% 96.77%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.22% 96.37%

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 139584864
LOTUS LTS0057027
wikiData Q77377121