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2-[[6-[2-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 5fbdbfae-8d09-4d3a-9b1e-e224f3c9e935
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[6-[2-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)OC7C(C(C(C(O7)C)O)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)OC7C(C(C(C(O7)C)O)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)OC)O
InChI InChI=1S/C54H90O23/c1-22(70-52-48(47(67-9)37(57)24(3)72-52)77-50-43(63)41(61)39(59)34(75-50)21-68-49-42(62)40(60)38(58)33(20-55)74-49)29-12-13-30-28-11-10-26-18-27(14-16-53(26,5)31(28)15-17-54(29,30)6)73-35-19-32(65-7)45(25(4)69-35)76-51-44(64)46(66-8)36(56)23(2)71-51/h10,22-25,27-52,55-64H,11-21H2,1-9H3
InChI Key DEZMVCJXFXCWIT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H90O23
Molecular Weight 1107.30 g/mol
Exact Mass 1106.58728911 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.50
H-Bond Acceptor 23
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[2-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6453 64.53%
Caco-2 - 0.8790 87.90%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7322 73.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.8511 85.11%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8983 89.83%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.7452 74.52%
CYP3A4 substrate + 0.7496 74.96%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9717 97.17%
CYP2C9 inhibition - 0.9201 92.01%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.8973 89.73%
CYP2C8 inhibition + 0.7099 70.99%
CYP inhibitory promiscuity - 0.9196 91.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6101 61.01%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.6258 62.58%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8454 84.54%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9171 91.71%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8853 88.53%
Acute Oral Toxicity (c) III 0.3978 39.78%
Estrogen receptor binding + 0.8437 84.37%
Androgen receptor binding + 0.7195 71.95%
Thyroid receptor binding + 0.5582 55.82%
Glucocorticoid receptor binding + 0.7484 74.84%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.8116 81.16%
Honey bee toxicity - 0.6143 61.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8767 87.67%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.94% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.87% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.71% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.29% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.90% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.13% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.96% 94.45%
CHEMBL1871 P10275 Androgen Receptor 90.06% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.41% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.81% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.09% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.91% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.84% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.77% 97.79%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.70% 96.00%
CHEMBL5028 O14672 ADAM10 82.54% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.73% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.71% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.26% 97.14%

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.
Periploca sepium

Cross-Links

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PubChem 14018733
LOTUS LTS0240677
wikiData Q104977691