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1-Hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(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 ac4bc36d-dbc2-44cd-8b3a-acdf89020df3
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(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)(C(CC(O4)C(C)(C)O)O)C)C
SMILES (Isomeric) CCC(C)C(=O)C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2)(C(CC(O4)C(C)(C)O)O)C)C
InChI InChI=1S/C28H40O7/c1-8-14(2)23(31)15(3)16-11-18(29)17-12-19-27(6,35-25(17)24(16)32)10-9-21-28(19,7)20(30)13-22(34-21)26(4,5)33/h11,14-15,19-22,30,33H,8-10,12-13H2,1-7H3
InChI Key HXPBRLMQASJJQR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(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 + 0.9879 98.79%
Caco-2 - 0.6517 65.17%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7992 79.92%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8250 82.50%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6564 65.64%
BSEP inhibitior + 0.9530 95.30%
P-glycoprotein inhibitior + 0.6727 67.27%
P-glycoprotein substrate + 0.5525 55.25%
CYP3A4 substrate + 0.6742 67.42%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition + 0.6407 64.07%
CYP2C9 inhibition - 0.9087 90.87%
CYP2C19 inhibition - 0.8879 88.79%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.9245 92.45%
CYP2C8 inhibition + 0.5299 52.99%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5853 58.53%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9429 94.29%
Skin irritation + 0.5621 56.21%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6750 67.50%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7998 79.98%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8276 82.76%
Acute Oral Toxicity (c) III 0.5651 56.51%
Estrogen receptor binding + 0.7250 72.50%
Androgen receptor binding + 0.6716 67.16%
Thyroid receptor binding - 0.5099 50.99%
Glucocorticoid receptor binding + 0.8337 83.37%
Aromatase binding + 0.7415 74.15%
PPAR gamma + 0.6279 62.79%
Honey bee toxicity - 0.8445 84.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9811 98.11%

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 97.87% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.48% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.11% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.79% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.72% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.72% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.25% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.85% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.57% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.36% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.17% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.72% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.47% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.27% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.52% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.35% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.13% 96.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.88% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.74% 97.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.60% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.17% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.52% 96.77%
CHEMBL230 P35354 Cyclooxygenase-2 80.05% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.02% 100.00%

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 163065252
LOTUS LTS0002337
wikiData Q104168499