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2-[[17-(5-ethyl-4-hydroxy-6-methylheptan-2-yl)-3,15-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-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 5b20a2c0-c2e6-4e7f-9d31-ab3f096096f2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-4-hydroxy-6-methylheptan-2-yl)-3,15-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60O8/c1-8-22(17(2)3)25(37)15-18(4)26-32(43-33-31(41)30(40)28(38)19(5)42-33)29(39)27-23-10-9-20-16-21(36)11-13-34(20,6)24(23)12-14-35(26,27)7/h9,17-19,21-33,36-41H,8,10-16H2,1-7H3
InChI Key HSDROPOCIAILAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O8
Molecular Weight 608.80 g/mol
Exact Mass 608.42881887 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(5-ethyl-4-hydroxy-6-methylheptan-2-yl)-3,15-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9432 94.32%
Caco-2 - 0.8360 83.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6175 61.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8766 87.66%
OATP1B3 inhibitior + 0.8755 87.55%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7179 71.79%
P-glycoprotein inhibitior - 0.4423 44.23%
P-glycoprotein substrate + 0.6566 65.66%
CYP3A4 substrate + 0.7219 72.19%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.6041 60.41%
CYP2C9 inhibition - 0.7961 79.61%
CYP2C19 inhibition - 0.7602 76.02%
CYP2D6 inhibition - 0.9148 91.48%
CYP1A2 inhibition - 0.8654 86.54%
CYP2C8 inhibition + 0.6736 67.36%
CYP inhibitory promiscuity - 0.7892 78.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6748 67.48%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9372 93.72%
Skin irritation + 0.5194 51.94%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3623 36.23%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5232 52.32%
skin sensitisation - 0.8356 83.56%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8616 86.16%
Acute Oral Toxicity (c) III 0.3518 35.18%
Estrogen receptor binding + 0.6666 66.66%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding - 0.5368 53.68%
Glucocorticoid receptor binding + 0.5674 56.74%
Aromatase binding + 0.6597 65.97%
PPAR gamma + 0.5829 58.29%
Honey bee toxicity - 0.6609 66.09%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9840 98.40%

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 98.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.31% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.76% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.22% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.40% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.24% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.16% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.06% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.72% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.62% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.38% 89.05%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.04% 92.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.31% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.32% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.87% 98.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.55% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.86% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 83.85% 98.35%
CHEMBL4208 P20618 Proteasome component C5 82.24% 90.00%
CHEMBL237 P41145 Kappa opioid receptor 81.25% 98.10%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.08% 97.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.73% 92.62%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.62% 95.58%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 80.05% 93.85%

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 75951575
LOTUS LTS0169613
wikiData Q105032987