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(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,5S,6R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-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 8e471e4d-fb26-4eca-9964-c1f5628bcd15
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,5S,6R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H50O6/c1-15(17(3)14-29)6-7-16(2)22-24(32)25(33)23-19-12-21(31)28(34)13-18(30)8-11-27(28,5)20(19)9-10-26(22,23)4/h15-25,29-34H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21+,22-,23+,24+,25+,26+,27+,28-/m0/s1
InChI Key CDEMGKFMWUZXGA-XEGRZSOPSA-N
Popularity 2 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 3.70
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 (3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,5S,6R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-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 - 0.7407 74.07%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5170 51.70%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8723 87.23%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7650 76.50%
BSEP inhibitior - 0.7227 72.27%
P-glycoprotein inhibitior - 0.6427 64.27%
P-glycoprotein substrate - 0.5344 53.44%
CYP3A4 substrate + 0.7192 71.92%
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 - 0.5568 55.68%
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 - 0.9379 93.79%
Skin irritation - 0.5374 53.74%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.6869 68.69%
Human Ether-a-go-go-Related Gene inhibition + 0.6544 65.44%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5842 58.42%
skin sensitisation - 0.8942 89.42%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7629 76.29%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.7066 70.66%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.5874 58.74%
Glucocorticoid receptor binding + 0.6835 68.35%
Aromatase binding + 0.6866 68.66%
PPAR gamma + 0.5240 52.40%
Honey bee toxicity - 0.6672 66.72%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.24% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 96.14% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.18% 97.25%
CHEMBL206 P03372 Estrogen receptor alpha 91.83% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.63% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.07% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.79% 89.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.54% 92.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.76% 98.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.64% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.44% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 88.04% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.34% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.90% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.74% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.07% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.01% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.62% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.74% 96.61%
CHEMBL238 Q01959 Dopamine transporter 83.37% 95.88%
CHEMBL2581 P07339 Cathepsin D 83.34% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.72% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.69% 98.33%
CHEMBL204 P00734 Thrombin 81.61% 96.01%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.59% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.47% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 81.22% 95.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.18% 95.71%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.63% 97.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.51% 94.50%

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 100979808
LOTUS LTS0015766
wikiData Q104954313