PlantaeDB Logo
Login Sign-up

[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-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 b22276a1-b54c-4dd2-8516-afac226d99a8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H54O14/c1-20(42)50-33-34(51-21(2)43)37(55-38(53-23(4)45)35(33)52-22(3)44)48-19-30-36(47)54-31-17-40(30,6)49-18-26(31)28-14-13-27-25-12-11-24-9-8-10-32(46)41(24,7)29(25)15-16-39(27,28)5/h8,10-11,25-31,33-35,37-38H,9,12-19H2,1-7H3/t25?,26?,27?,28?,29?,30?,31?,33-,34-,35+,37-,38+,39?,40?,41?/m1/s1
InChI Key FDCVKYZRDPKZGJ-KBJRVHNNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H54O14
Molecular Weight 770.90 g/mol
Exact Mass 770.35135639 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 14
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9786 97.86%
Caco-2 - 0.8514 85.14%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8485 84.85%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.8852 88.52%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.8086 80.86%
P-glycoprotein substrate + 0.5675 56.75%
CYP3A4 substrate + 0.7545 75.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8904 89.04%
CYP3A4 inhibition - 0.8549 85.49%
CYP2C9 inhibition - 0.9378 93.78%
CYP2C19 inhibition - 0.9443 94.43%
CYP2D6 inhibition - 0.9593 95.93%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition + 0.6494 64.94%
CYP inhibitory promiscuity - 0.8025 80.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5547 55.47%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.5786 57.86%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6908 69.08%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.9086 90.86%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6530 65.30%
Acute Oral Toxicity (c) I 0.4943 49.43%
Estrogen receptor binding + 0.8484 84.84%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7899 78.99%
Aromatase binding + 0.6753 67.53%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.7348 73.48%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9881 98.81%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.15% 91.11%
CHEMBL204 P00734 Thrombin 92.01% 96.01%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.03% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.77% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.45% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.18% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.08% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.93% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.88% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.69% 96.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.61% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.05% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.01% 93.04%
CHEMBL2581 P07339 Cathepsin D 84.82% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.71% 96.77%

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.
Datura metel

Cross-Links

Top
PubChem 11968399
NPASS NPC230083