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[6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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

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Internal ID 6c9d369d-d68b-4caa-ad5e-678dee57f14d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H76O20/c1-21-42(67-36-17-31(53)43(22(2)62-36)68-37-18-33(64-24(4)51)44(23(3)63-37)69-46-41(57)40(56)39(55)34(20-50)66-46)30(52)16-35(61-21)65-26-9-12-47(5)25(15-26)7-8-29-28(47)10-13-48(6)38(27-11-14-60-45(27)58)32(54)19-49(29,48)59/h11,21-23,25-26,28-44,46,50,52-57,59H,7-10,12-20H2,1-6H3
InChI Key FNBWVROKJBBUAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O20
Molecular Weight 985.10 g/mol
Exact Mass 984.49299481 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8036 80.36%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8375 83.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8781 87.81%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9328 93.28%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.7231 72.31%
CYP3A4 substrate + 0.7482 74.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9029 90.29%
CYP3A4 inhibition - 0.8550 85.50%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9340 93.40%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.5490 54.90%
CYP inhibitory promiscuity - 0.9425 94.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9067 90.67%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5693 56.93%
Human Ether-a-go-go-Related Gene inhibition + 0.8031 80.31%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6223 62.23%
skin sensitisation - 0.9286 92.86%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7637 76.37%
Acute Oral Toxicity (c) I 0.8759 87.59%
Estrogen receptor binding + 0.8762 87.62%
Androgen receptor binding + 0.7806 78.06%
Thyroid receptor binding + 0.5281 52.81%
Glucocorticoid receptor binding + 0.7716 77.16%
Aromatase binding + 0.7143 71.43%
PPAR gamma + 0.8475 84.75%
Honey bee toxicity - 0.6099 60.99%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9628 96.28%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.79% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.13% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.41% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.87% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.73% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 86.87% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.62% 97.25%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.13% 94.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.63% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.58% 95.89%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.27% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.10% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.05% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.05% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.94% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.59% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.63% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 80.53% 91.19%

Plants that contains it

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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.
Digitalis purpurea

Cross-Links

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PubChem 163084474
LOTUS LTS0164700
wikiData Q104998210