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3,4-Dihydroxy-6-[[16-hydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 1644ff1a-b43e-4d41-b4c1-d742403120d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name 3,4-dihydroxy-6-[[16-hydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60O15/c1-16(2)12-19(41)13-17(3)24-27(43)28(44)25-21-7-6-18-14-20(8-10-38(18,4)22(21)9-11-39(24,25)5)51-37-34(31(47)30(46)33(53-37)35(49)50)54-36-32(48)29(45)26(42)23(15-40)52-36/h16-18,20-23,25-26,29-34,36-37,40,42-43,45-48H,6-15H2,1-5H3,(H,49,50)
InChI Key NJQZTTWLTPKJRF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O15
Molecular Weight 768.90 g/mol
Exact Mass 768.39322120 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4-Dihydroxy-6-[[16-hydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7775 77.75%
Caco-2 - 0.8793 87.93%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8711 87.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior - 0.2362 23.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5192 51.92%
BSEP inhibitior - 0.4774 47.74%
P-glycoprotein inhibitior + 0.7129 71.29%
P-glycoprotein substrate - 0.5548 55.48%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 0.7964 79.64%
CYP2D6 substrate - 0.8908 89.08%
CYP3A4 inhibition - 0.8950 89.50%
CYP2C9 inhibition - 0.8107 81.07%
CYP2C19 inhibition - 0.9275 92.75%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition + 0.6432 64.32%
CYP inhibitory promiscuity - 0.9119 91.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7483 74.83%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6658 66.58%
skin sensitisation - 0.9158 91.58%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8361 83.61%
Acute Oral Toxicity (c) III 0.5764 57.64%
Estrogen receptor binding + 0.8418 84.18%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding - 0.6113 61.13%
Glucocorticoid receptor binding + 0.6463 64.63%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.7050 70.50%
Honey bee toxicity - 0.6626 66.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9779 97.79%

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 98.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.01% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.97% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.71% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.69% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.38% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 90.34% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.64% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.58% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.88% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 86.92% 92.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.47% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.64% 99.17%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.91% 82.50%
CHEMBL2514 O95665 Neurotensin receptor 2 82.46% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.39% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.35% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.14% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.10% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.05% 95.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.92% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.29% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.23% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.13% 100.00%

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 74946478
LOTUS LTS0139689
wikiData Q105180276