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17-(7-Hydroxy-5,6-dimethylheptan-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-pentol

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 eb2c6936-f6b6-40fd-b103-65c5bcd28933
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name 17-(7-hydroxy-5,6-dimethylheptan-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-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H50O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h15-25,29-34H,6-14H2,1-5H3
InChI Key QLEHTNPUVWZOQF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50O6
Molecular Weight 482.70 g/mol
Exact Mass 482.36073931 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(7-Hydroxy-5,6-dimethylheptan-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-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9288 92.88%
Caco-2 - 0.7723 77.23%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5170 51.70%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8870 88.70%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7650 76.50%
BSEP inhibitior - 0.7876 78.76%
P-glycoprotein inhibitior - 0.6278 62.78%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7575 75.75%
CYP3A4 inhibition - 0.8841 88.41%
CYP2C9 inhibition - 0.8402 84.02%
CYP2C19 inhibition - 0.8611 86.11%
CYP2D6 inhibition - 0.9626 96.26%
CYP1A2 inhibition - 0.7628 76.28%
CYP2C8 inhibition - 0.7805 78.05%
CYP inhibitory promiscuity - 0.9575 95.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7440 74.40%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9342 93.42%
Skin irritation - 0.5374 53.74%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.7406 74.06%
Human Ether-a-go-go-Related Gene inhibition - 0.4107 41.07%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6071 60.71%
skin sensitisation - 0.8942 89.42%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8149 81.49%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.6819 68.19%
Androgen receptor binding + 0.6631 66.31%
Thyroid receptor binding + 0.5742 57.42%
Glucocorticoid receptor binding + 0.6935 69.35%
Aromatase binding + 0.6549 65.49%
PPAR gamma + 0.5489 54.89%
Honey bee toxicity - 0.7692 76.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8732 87.32%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.33% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.96% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.53% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.24% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 91.70% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.62% 98.95%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 89.26% 95.42%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.11% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.62% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.35% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 87.97% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.93% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 86.59% 97.79%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.84% 98.05%
CHEMBL268 P43235 Cathepsin K 85.64% 96.85%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.20% 94.45%
CHEMBL3837 P07711 Cathepsin L 84.91% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.82% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.49% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.77% 95.36%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 82.64% 88.81%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.40% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.32% 90.17%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.94% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.37% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.30% 96.77%
CHEMBL204 P00734 Thrombin 80.92% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.60% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.60% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.36% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.03% 97.14%

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 73814423
LOTUS LTS0099014
wikiData Q105223512