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[(2R,6R)-6-[(3R,7R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 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 b91765c8-e851-491c-8d09-ca0da9e8077c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,6R)-6-[(3R,7R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h13,18-19,22-33,36,38-42H,6-12,14-17H2,1-5H3/t18-,19-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-/m1/s1
InChI Key AWUDYIJPKCHKGI-KFCRRLATSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O10
Molecular Weight 638.80 g/mol
Exact Mass 638.40299804 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,6R)-6-[(3R,7R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8236 82.36%
Caco-2 - 0.8532 85.32%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7998 79.98%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.8285 82.85%
OATP1B3 inhibitior + 0.8009 80.09%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.5535 55.35%
P-glycoprotein inhibitior + 0.6797 67.97%
P-glycoprotein substrate + 0.5983 59.83%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.9252 92.52%
CYP2C9 inhibition - 0.9146 91.46%
CYP2C19 inhibition - 0.9086 90.86%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.8705 87.05%
CYP2C8 inhibition + 0.6569 65.69%
CYP inhibitory promiscuity - 0.9441 94.41%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6845 68.45%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9277 92.77%
Skin irritation + 0.5131 51.31%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.7007 70.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7938 79.38%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6699 66.99%
skin sensitisation - 0.9262 92.62%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6773 67.73%
Acute Oral Toxicity (c) III 0.5238 52.38%
Estrogen receptor binding + 0.7033 70.33%
Androgen receptor binding + 0.6977 69.77%
Thyroid receptor binding - 0.6313 63.13%
Glucocorticoid receptor binding + 0.5606 56.06%
Aromatase binding + 0.6523 65.23%
PPAR gamma + 0.6028 60.28%
Honey bee toxicity - 0.6715 67.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9397 93.97%

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 98.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.01% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.56% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.03% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.78% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.85% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 88.85% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 88.57% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.54% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.18% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.89% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.05% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.97% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.73% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.02% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.42% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.34% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.20% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.83% 90.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.65% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.39% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 80.09% 92.50%

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 101813582
LOTUS LTS0025796
wikiData Q104920278