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[(1S)-1-[(3S,5S,8S,9R,10S,13R,14S,15R,17S)-8,14,15-trihydroxy-3-[(2R,3R,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] benzoate

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 f3eadbb1-3aa3-4977-a6e0-34e6254cf7e5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(1S)-1-[(3S,5S,8S,9R,10S,13R,14S,15R,17S)-8,14,15-trihydroxy-3-[(2R,3R,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O15/c1-20(52-35(48)22-9-7-6-8-10-22)25-18-28(43)41(50)39(25,4)15-13-27-38(3)14-12-24(17-23(38)11-16-40(27,41)49)54-37-32(47)34(51-5)33(21(2)53-37)56-36-31(46)30(45)29(44)26(19-42)55-36/h6-10,20-21,23-34,36-37,42-47,49-50H,11-19H2,1-5H3/t20-,21+,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,36-,37-,38-,39+,40-,41+/m0/s1
InChI Key YUBUMONLXJORTF-LAPJFAPRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O15
Molecular Weight 794.90 g/mol
Exact Mass 794.40887127 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6569 65.69%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6916 69.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.8816 88.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7884 78.84%
P-glycoprotein inhibitior + 0.7273 72.73%
P-glycoprotein substrate + 0.5967 59.67%
CYP3A4 substrate + 0.7227 72.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.8707 87.07%
CYP2C9 inhibition - 0.9072 90.72%
CYP2C19 inhibition - 0.9222 92.22%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.8817 88.17%
CYP2C8 inhibition + 0.6908 69.08%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7008 70.08%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.6550 65.50%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8064 80.64%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5709 57.09%
skin sensitisation - 0.9379 93.79%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8792 87.92%
Acute Oral Toxicity (c) I 0.4028 40.28%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7258 72.58%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6498 64.98%
Aromatase binding + 0.6134 61.34%
PPAR gamma + 0.7615 76.15%
Honey bee toxicity - 0.6986 69.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.8556 85.56%

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 96.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.15% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.13% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.13% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.36% 89.44%
CHEMBL5028 O14672 ADAM10 88.95% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.40% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.05% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.21% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.42% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.22% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.03% 89.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.49% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.27% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.99% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.67% 89.00%

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 162986293
LOTUS LTS0266995
wikiData Q105362583