PlantaeDB Logo
Login Sign-up

[(2S,3S,4S)-2-[(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6-hexahydropyrano[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

Top
Internal ID b7fe18eb-6bec-4a66-8618-1a8f2c386944
Taxonomy Organoheterocyclic compounds > Pyrans
IUPAC Name [(2S,3S,4S)-2-[(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6-hexahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O7/c1-9-16(2)26(35-18(4)31)17(3)19-14-21(32)20-15-22-29(7)12-10-23(28(5,6)34)36-24(29)11-13-30(22,8)37-27(20)25(19)33/h14-17,23-24,26,34H,9-13H2,1-8H3/t16-,17-,23+,24+,26-,29+,30+/m0/s1
InChI Key VJUNTOKUTJFPFE-AORQLYIESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H42O7
Molecular Weight 514.60 g/mol
Exact Mass 514.29305367 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3S,4S)-2-[(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6-hexahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9816 98.16%
Caco-2 - 0.6483 64.83%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8230 82.30%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8760 87.60%
OATP1B3 inhibitior - 0.4948 49.48%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.7986 79.86%
P-glycoprotein substrate + 0.5344 53.44%
CYP3A4 substrate + 0.6807 68.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition - 0.5282 52.82%
CYP2C9 inhibition - 0.8463 84.63%
CYP2C19 inhibition - 0.8455 84.55%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.5842 58.42%
CYP inhibitory promiscuity - 0.8720 87.20%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6432 64.32%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9361 93.61%
Skin irritation + 0.5122 51.22%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.5862 58.62%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.6274 62.74%
skin sensitisation - 0.8260 82.60%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5420 54.20%
Estrogen receptor binding + 0.7262 72.62%
Androgen receptor binding + 0.7115 71.15%
Thyroid receptor binding + 0.5269 52.69%
Glucocorticoid receptor binding + 0.8258 82.58%
Aromatase binding + 0.7016 70.16%
PPAR gamma + 0.6776 67.76%
Honey bee toxicity - 0.8085 80.85%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9932 99.32%

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
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.84% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.47% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.04% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.32% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.45% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.32% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.70% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.36% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.21% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.04% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 85.42% 94.73%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.31% 92.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.73% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.69% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.43% 96.95%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.32% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.23% 97.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.74% 97.47%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.59% 85.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.11% 96.90%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.74% 92.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.58% 94.80%
CHEMBL230 P35354 Cyclooxygenase-2 80.40% 89.63%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.28% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.21% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.08% 100.00%

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 163080766
LOTUS LTS0000966
wikiData Q105287519