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1-[3-[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-11,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl 3-methylbutanoate

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 dd0aa135-02e1-4ae8-b277-5cb1d9f57a6e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[3-[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-11,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H78O16/c1-22(2)18-33(48)57-23(3)29-15-17-47(53)30-13-12-27-19-28(14-16-45(27,7)36(30)38(50)43(52)46(29,47)8)61-34-20-31(54-9)40(25(5)58-34)62-35-21-32(55-10)41(26(6)59-35)63-44-39(51)42(56-11)37(49)24(4)60-44/h12,22-26,28-32,34-44,49-53H,13-21H2,1-11H3
InChI Key NTSGYDDIPBNHSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78O16
Molecular Weight 899.10 g/mol
Exact Mass 898.52898640 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[3-[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-11,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9180 91.80%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7642 76.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8567 85.67%
OATP1B3 inhibitior + 0.7923 79.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9691 96.91%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.7822 78.22%
CYP3A4 substrate + 0.7277 72.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.8688 86.88%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.8780 87.80%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition + 0.6289 62.89%
CYP inhibitory promiscuity - 0.9206 92.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6045 60.45%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9116 91.16%
Skin irritation + 0.5113 51.13%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7573 75.73%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5370 53.70%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7092 70.92%
Acute Oral Toxicity (c) I 0.3355 33.55%
Estrogen receptor binding + 0.8228 82.28%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding - 0.5135 51.35%
Glucocorticoid receptor binding + 0.7648 76.48%
Aromatase binding + 0.6330 63.30%
PPAR gamma + 0.8080 80.80%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5745 57.45%
Fish aquatic toxicity + 0.9620 96.20%

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 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.48% 95.89%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.50% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.94% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.83% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.96% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.71% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.64% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.06% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.76% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.23% 95.71%
CHEMBL5028 O14672 ADAM10 84.99% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.90% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.06% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.79% 93.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.49% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.17% 92.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.46% 92.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.21% 96.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.11% 94.97%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.39% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.36% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.28% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%

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 162852569
LOTUS LTS0234490
wikiData Q105185632