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Methyl 3,4,5-trihydroxy-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]oxane-2-carboxylate

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 6569a938-6341-4c4e-9471-f104f7d78cf4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name methyl 3,4,5-trihydroxy-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]oxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O10/c1-16(2)13-19(35)14-17(3)23-25(36)26(37)24-21-8-7-18-15-20(9-11-33(18,4)22(21)10-12-34(23,24)5)43-32-29(40)27(38)28(39)30(44-32)31(41)42-6/h16-18,20-22,24,27-30,32,36,38-40H,7-15H2,1-6H3
InChI Key UUJWAVCWAHJHHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O10
Molecular Weight 620.80 g/mol
Exact Mass 620.35604785 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3,4,5-trihydroxy-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]oxane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8235 82.35%
Caco-2 - 0.8353 83.53%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7522 75.22%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8333 83.33%
OATP1B3 inhibitior + 0.8687 86.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4771 47.71%
P-glycoprotein inhibitior + 0.7125 71.25%
P-glycoprotein substrate + 0.5175 51.75%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 0.7922 79.22%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition - 0.8043 80.43%
CYP2C9 inhibition - 0.8322 83.22%
CYP2C19 inhibition - 0.8394 83.94%
CYP2D6 inhibition - 0.9269 92.69%
CYP1A2 inhibition - 0.7650 76.50%
CYP2C8 inhibition + 0.5732 57.32%
CYP inhibitory promiscuity - 0.8835 88.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6914 69.14%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.5266 52.66%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6991 69.91%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5908 59.08%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5812 58.12%
Acute Oral Toxicity (c) I 0.4241 42.41%
Estrogen receptor binding + 0.7814 78.14%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding - 0.5890 58.90%
Glucocorticoid receptor binding + 0.6919 69.19%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.6115 61.15%
Honey bee toxicity - 0.6978 69.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9799 97.99%

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 98.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.39% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.87% 96.38%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.38% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.97% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.79% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.64% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.85% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 87.72% 98.10%
CHEMBL1871 P10275 Androgen Receptor 87.15% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.77% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.67% 89.00%
CHEMBL204 P00734 Thrombin 85.29% 96.01%
CHEMBL4040 P28482 MAP kinase ERK2 85.28% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.17% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.24% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.87% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.72% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.69% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.63% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.40% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.34% 96.90%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.12% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 80.67% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.65% 95.71%

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 74946500
LOTUS LTS0177022
wikiData Q105279375