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

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 cbfe6eed-441e-4700-b1f9-912c1722c1ae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 4-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CCOC8=O)O)O)C)C)C)C)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CCOC8=O)O)O)C)C)C)C)O)O
InChI InChI=1S/C41H64O14/c1-19-35(46)27(42)15-32(50-19)54-37-21(3)52-33(17-29(37)44)55-36-20(2)51-31(16-28(36)43)53-23-8-11-39(4)22(14-23)6-7-26-25(39)9-12-40(5)34(24-10-13-49-38(24)47)30(45)18-41(26,40)48/h10,19-23,25-37,42-46,48H,6-9,11-18H2,1-5H3
InChI Key OCEDEAQHBIGPTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9219 92.19%
Caco-2 - 0.8993 89.93%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.8297 82.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9027 90.27%
OATP1B3 inhibitior + 0.9518 95.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8751 87.51%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate + 0.7609 76.09%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.9279 92.79%
CYP2C9 inhibition - 0.9196 91.96%
CYP2C19 inhibition - 0.9385 93.85%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.9261 92.61%
CYP2C8 inhibition - 0.7561 75.61%
CYP inhibitory promiscuity - 0.9279 92.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5632 56.32%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9315 93.15%
Skin irritation + 0.5359 53.59%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7640 76.40%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9042 90.42%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7255 72.55%
Acute Oral Toxicity (c) I 0.7867 78.67%
Estrogen receptor binding + 0.8532 85.32%
Androgen receptor binding + 0.7896 78.96%
Thyroid receptor binding - 0.6834 68.34%
Glucocorticoid receptor binding + 0.6507 65.07%
Aromatase binding + 0.7440 74.40%
PPAR gamma + 0.7256 72.56%
Honey bee toxicity - 0.6845 68.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9750 97.50%

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 96.46% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.34% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.02% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.22% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.11% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.37% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.51% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.41% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.62% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.36% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.33% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.29% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.82% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.13% 85.14%
CHEMBL1871 P10275 Androgen Receptor 80.90% 96.43%
CHEMBL4208 P20618 Proteasome component C5 80.56% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.37% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.31% 92.94%

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 162843683
LOTUS LTS0219531
wikiData Q105189324