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17-[5-(2-Hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

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 1177ddda-c052-4213-87a2-869077ea0ba5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-[5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H52O7/c1-15(2)17(10-13-30)7-6-16(3)21-24(34)25(35)26-28(21,5)12-9-20-27(4)11-8-18(31)23(33)22(27)19(32)14-29(20,26)36/h15-26,30-36H,6-14H2,1-5H3
InChI Key LVWCIHZIRLWTAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H52O7
Molecular Weight 512.70 g/mol
Exact Mass 512.37130399 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-(2-Hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9467 94.67%
Caco-2 - 0.8069 80.69%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5989 59.89%
OATP2B1 inhibitior - 0.5813 58.13%
OATP1B1 inhibitior + 0.9016 90.16%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7650 76.50%
BSEP inhibitior - 0.8296 82.96%
P-glycoprotein inhibitior - 0.5566 55.66%
P-glycoprotein substrate + 0.5709 57.09%
CYP3A4 substrate + 0.6741 67.41%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7575 75.75%
CYP3A4 inhibition - 0.8994 89.94%
CYP2C9 inhibition - 0.8195 81.95%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition - 0.9647 96.47%
CYP1A2 inhibition - 0.8005 80.05%
CYP2C8 inhibition - 0.7142 71.42%
CYP inhibitory promiscuity - 0.9508 95.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7484 74.84%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.5746 57.46%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4273 42.73%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6428 64.28%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6991 69.91%
Acute Oral Toxicity (c) III 0.6282 62.82%
Estrogen receptor binding + 0.6217 62.17%
Androgen receptor binding + 0.6568 65.68%
Thyroid receptor binding + 0.5276 52.76%
Glucocorticoid receptor binding + 0.6025 60.25%
Aromatase binding + 0.6322 63.22%
PPAR gamma + 0.5649 56.49%
Honey bee toxicity - 0.8176 81.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9059 90.59%

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
CHEMBL220 P22303 Acetylcholinesterase 97.33% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.41% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.32% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.28% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.21% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 89.14% 97.79%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 89.14% 95.42%
CHEMBL4040 P28482 MAP kinase ERK2 88.64% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.23% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.47% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.56% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 86.25% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 84.88% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.84% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.25% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.93% 92.88%
CHEMBL237 P41145 Kappa opioid receptor 82.27% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.15% 96.47%
CHEMBL268 P43235 Cathepsin K 81.66% 96.85%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.99% 92.86%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.73% 95.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.42% 92.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.24% 95.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.10% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.05% 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 72836060
LOTUS LTS0057414
wikiData Q105158097