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[6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxohept-5-en-2-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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 68b1f938-a26f-4e75-876f-892a0d283c8a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxohept-5-en-2-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H92O27S/c1-21(2)16-27(59)17-22(3)30-10-11-31-29-19-34(33-18-28(84-85(71,72)73)12-14-57(33,9)32(29)13-15-56(30,31)8)78-53-46(70)48(39(63)35(20-58)79-53)81-55-50(83-52-44(68)41(65)37(61)24(5)75-52)45(69)47(26(7)77-55)80-54-49(42(66)38(62)25(6)76-54)82-51-43(67)40(64)36(60)23(4)74-51/h13,16,22-26,28-31,33-55,58,60-70H,10-12,14-15,17-20H2,1-9H3,(H,71,72,73)
InChI Key ZTZLOOAFTWLSCY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H92O27S
Molecular Weight 1241.40 g/mol
Exact Mass 1240.55466883 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.48
H-Bond Acceptor 26
H-Bond Donor 13
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxohept-5-en-2-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8522 85.22%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6022 60.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.9707 97.07%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.6584 65.84%
CYP3A4 substrate + 0.7421 74.21%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8566 85.66%
CYP2C9 inhibition - 0.7536 75.36%
CYP2C19 inhibition - 0.7386 73.86%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.7473 74.73%
CYP2C8 inhibition + 0.7417 74.17%
CYP inhibitory promiscuity - 0.8625 86.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5737 57.37%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7475 74.75%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7796 77.96%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6673 66.73%
skin sensitisation - 0.8504 85.04%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8860 88.60%
Acute Oral Toxicity (c) III 0.5910 59.10%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding + 0.5875 58.75%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.6311 63.11%
PPAR gamma + 0.8400 84.00%
Honey bee toxicity - 0.6368 63.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9935 99.35%

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 99.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.78% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.83% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.92% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.07% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.41% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.33% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.25% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.51% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 89.90% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.48% 86.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.41% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.36% 100.00%
CHEMBL5028 O14672 ADAM10 83.70% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.72% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.84% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74000004
LOTUS LTS0098027
wikiData Q105383388