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1-[(3S,8S,10S,13R,14S,15R,17S)-3-[(2S,4S,5S)-2-[[(3S,4S,6R)-6-[(3S,4R,6R)-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,14,15-trihydroxy-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 14378fbf-d849-4773-aae9-bdb3d7a35964
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,8S,10S,13R,14S,15R,17S)-3-[(2S,4S,5S)-2-[[(3S,4S,6R)-6-[(3S,4R,6R)-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,14,15-trihydroxy-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/C46H70O20/c1-21(62-40(57)23-8-6-5-7-9-23)26-17-31(49)45(59)43(26,4)14-12-30-42(3)13-11-25(16-24(42)10-15-44(30,45)58)65-46(39(56)36(54)33(51)28(19-47)66-46)60-20-29-34(52)35(53)37(55)41(63-29)64-38-22(2)61-32(50)18-27(38)48/h5-9,21-22,24-39,41,47-56,58-59H,10-20H2,1-4H3/t21?,22?,24?,25-,26+,27+,28?,29?,30?,31+,32+,33+,34+,35-,36-,37?,38+,39?,41+,42-,43+,44-,45+,46-/m0/s1
InChI Key LFGJCJVUOXLYQA-CTQJHBNESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70O20
Molecular Weight 943.00 g/mol
Exact Mass 942.44604462 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.70
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(3S,8S,10S,13R,14S,15R,17S)-3-[(2S,4S,5S)-2-[[(3S,4S,6R)-6-[(3S,4R,6R)-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,14,15-trihydroxy-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 + 0.7032 70.32%
Caco-2 - 0.8776 87.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7137 71.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9265 92.65%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate + 0.7223 72.23%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.8537 85.37%
CYP2C9 inhibition - 0.9014 90.14%
CYP2C19 inhibition - 0.8677 86.77%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.8694 86.94%
CYP2C8 inhibition + 0.7588 75.88%
CYP inhibitory promiscuity - 0.9519 95.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6611 66.11%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7032 70.32%
Skin corrosion - 0.9510 95.10%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8212 82.12%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5512 55.12%
skin sensitisation - 0.9285 92.85%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8566 85.66%
Acute Oral Toxicity (c) I 0.4822 48.22%
Estrogen receptor binding + 0.8123 81.23%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding + 0.5512 55.12%
Glucocorticoid receptor binding + 0.7194 71.94%
Aromatase binding + 0.5511 55.11%
PPAR gamma + 0.7852 78.52%
Honey bee toxicity - 0.6696 66.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9246 92.46%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.07% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.23% 98.95%
CHEMBL5028 O14672 ADAM10 93.22% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.86% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.51% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.37% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.44% 89.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.42% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.79% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.26% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.08% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.92% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.81% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.54% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.53% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.46% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.95% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.86% 89.67%

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 162817496
LOTUS LTS0250952
wikiData Q105151009