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[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 5a649012-be7a-400a-908d-66ccafa3691e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H68O21/c1-19-36(65-40-34(54)32(52)37(27(17-47)64-40)66-39-33(53)31(51)30(50)26(16-46)63-39)38(58-5)35(55)41(60-19)62-22-8-11-42(3)24(14-22)25(61-20(2)48)15-44(56)28(42)10-12-43(4)23(9-13-45(43,44)57)21-6-7-29(49)59-18-21/h6-7,18-19,22-28,30-41,46-47,50-57H,8-17H2,1-5H3
InChI Key XWKNOBXBRQPMTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68O21
Molecular Weight 945.00 g/mol
Exact Mass 944.42530917 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -1.95
H-Bond Acceptor 21
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 + 0.6973 69.73%
Caco-2 - 0.8808 88.08%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7135 71.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8676 86.76%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.5972 59.72%
CYP3A4 substrate + 0.7462 74.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.7977 79.77%
CYP2C9 inhibition - 0.9108 91.08%
CYP2C19 inhibition - 0.8995 89.95%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8959 89.59%
CYP2C8 inhibition + 0.6825 68.25%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6541 65.41%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.7390 73.90%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8316 83.16%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6729 67.29%
skin sensitisation - 0.9389 93.89%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9278 92.78%
Acute Oral Toxicity (c) I 0.4660 46.60%
Estrogen receptor binding + 0.8415 84.15%
Androgen receptor binding + 0.7500 75.00%
Thyroid receptor binding + 0.5640 56.40%
Glucocorticoid receptor binding + 0.7543 75.43%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.8241 82.41%
Honey bee toxicity - 0.6443 64.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9271 92.71%

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 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.62% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.23% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.28% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.95% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.86% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.49% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.45% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.21% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 87.26% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.32% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.90% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 84.12% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.64% 97.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.52% 89.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.15% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.85% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.49% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.34% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.49% 89.44%

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.
Drimia maritima

Cross-Links

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PubChem 163014913
LOTUS LTS0190003
wikiData Q105343524