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3-[5-[5-[5-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12,14-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 4fc0d983-dd96-412a-85fe-c9ea54bb7bf8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12,14-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H82O18/c1-22(50)29-15-17-49(55)30-13-12-27-18-28(14-16-47(27,6)37(30)39(52)45(54)48(29,49)7)64-34-19-31(56-8)41(24(3)60-34)65-35-20-32(57-9)42(25(4)61-35)66-36-21-33(58-10)43(26(5)62-36)67-46-40(53)44(59-11)38(51)23(2)63-46/h12,22-26,28-46,50-55H,13-21H2,1-11H3
InChI Key BCRUKMUQPVVQRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H82O18
Molecular Weight 959.20 g/mol
Exact Mass 958.55011576 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[5-[5-[5-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12,14-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8695 86.95%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6100 61.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.9121 91.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.8436 84.36%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.7183 71.83%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.9061 90.61%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.8625 86.25%
CYP2C8 inhibition + 0.5476 54.76%
CYP inhibitory promiscuity - 0.9467 94.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5531 55.31%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9065 90.65%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.7854 78.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7887 78.87%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7176 71.76%
skin sensitisation - 0.8607 86.07%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8509 85.09%
Acute Oral Toxicity (c) II 0.3319 33.19%
Estrogen receptor binding + 0.8122 81.22%
Androgen receptor binding + 0.7539 75.39%
Thyroid receptor binding + 0.5597 55.97%
Glucocorticoid receptor binding + 0.7523 75.23%
Aromatase binding + 0.6329 63.29%
PPAR gamma + 0.8071 80.71%
Honey bee toxicity - 0.6450 64.50%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9216 92.16%

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 97.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.42% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.11% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.96% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.81% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.62% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.12% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.51% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.96% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.03% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.80% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.28% 95.93%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.59% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.84% 86.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.61% 92.78%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.08% 94.97%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.99% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.88% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.74% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.80% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.17% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.67% 95.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.46% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 80.44% 97.79%

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 163047779
LOTUS LTS0258554
wikiData Q104923610