PlantaeDB Logo
Login Sign-up

1-Hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(4-methyl-3-oxohex-4-en-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

Top
Internal ID 2bbf4a82-b5c0-4bcc-8ec2-b3363dbe7cd5
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(4-methyl-3-oxohex-4-en-2-yl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
SMILES (Canonical) CC=C(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) CC=C(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/C28H38O7/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/h8,11,15,19-22,30,33H,9-10,12-13H2,1-7H3
InChI Key GWQYUHGJJNBHJP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H38O7
Molecular Weight 486.60 g/mol
Exact Mass 486.26175355 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-Hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(4-methyl-3-oxohex-4-en-2-yl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9825 98.25%
Caco-2 - 0.6708 67.08%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8092 80.92%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.8951 89.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5115 51.15%
BSEP inhibitior + 0.9698 96.98%
P-glycoprotein inhibitior + 0.6908 69.08%
P-glycoprotein substrate + 0.5433 54.33%
CYP3A4 substrate + 0.6973 69.73%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.7105 71.05%
CYP2C9 inhibition - 0.9145 91.45%
CYP2C19 inhibition - 0.9207 92.07%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.8600 86.00%
CYP2C8 inhibition + 0.4753 47.53%
CYP inhibitory promiscuity - 0.9672 96.72%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5594 55.94%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9441 94.41%
Skin irritation + 0.5513 55.13%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3870 38.70%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7584 75.84%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6993 69.93%
Acute Oral Toxicity (c) III 0.4582 45.82%
Estrogen receptor binding + 0.7617 76.17%
Androgen receptor binding + 0.6796 67.96%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7560 75.60%
Aromatase binding + 0.6990 69.90%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9695 96.95%

Targets

Top

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
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.15% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.66% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.38% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.24% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.73% 85.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.04% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.81% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.22% 85.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.97% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.78% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.19% 97.21%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.57% 85.30%
CHEMBL1871 P10275 Androgen Receptor 85.49% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.47% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.44% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.34% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.97% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.28% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.09% 96.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.66% 88.84%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.28% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.75% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.67% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.27% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 80.91% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.74% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.64% 82.69%

Plants that contains it

Top
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

Top
PubChem 78079042
LOTUS LTS0182550
wikiData Q104167549