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17-(5-Hydroxyheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol

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 da5c2125-48dc-4a46-9cf2-9f1511245ab5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name 17-(5-hydroxyheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol
SMILES (Canonical) CCC(CCC(C)C1CC(C2(C1(CCC3C2(C(C(C4(C3(CCC(C4O)O)C)O)O)O)O)C)O)O)O
SMILES (Isomeric) CCC(CCC(C)C1CC(C2(C1(CCC3C2(C(C(C4(C3(CCC(C4O)O)C)O)O)O)O)C)O)O)O
InChI InChI=1S/C26H46O9/c1-5-14(27)7-6-13(2)15-12-18(29)26(35)22(15,3)11-9-17-23(4)10-8-16(28)19(30)25(23,34)21(32)20(31)24(17,26)33/h13-21,27-35H,5-12H2,1-4H3
InChI Key OGPLZJIRUYOUFR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H46O9
Molecular Weight 502.60 g/mol
Exact Mass 502.31418304 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.58
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9649 96.49%
Caco-2 - 0.7768 77.68%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.5498 54.98%
OATP2B1 inhibitior - 0.5826 58.26%
OATP1B1 inhibitior + 0.8722 87.22%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8189 81.89%
P-glycoprotein inhibitior - 0.6496 64.96%
P-glycoprotein substrate + 0.5429 54.29%
CYP3A4 substrate + 0.6186 61.86%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.7942 79.42%
CYP2C9 inhibition - 0.8576 85.76%
CYP2C19 inhibition - 0.7589 75.89%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.7789 77.89%
CYP2C8 inhibition - 0.6814 68.14%
CYP inhibitory promiscuity - 0.9113 91.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6937 69.37%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9360 93.60%
Skin irritation + 0.5731 57.31%
Skin corrosion - 0.9056 90.56%
Ames mutagenesis - 0.7415 74.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4249 42.49%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5760 57.60%
skin sensitisation - 0.8032 80.32%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9307 93.07%
Acute Oral Toxicity (c) III 0.4543 45.43%
Estrogen receptor binding + 0.6969 69.69%
Androgen receptor binding + 0.7607 76.07%
Thyroid receptor binding + 0.5592 55.92%
Glucocorticoid receptor binding + 0.6542 65.42%
Aromatase binding + 0.7380 73.80%
PPAR gamma + 0.5197 51.97%
Honey bee toxicity - 0.8505 85.05%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9603 96.03%

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 99.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.43% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.46% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.86% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.58% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.49% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.98% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.72% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.56% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.84% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.69% 98.05%
CHEMBL268 P43235 Cathepsin K 85.28% 96.85%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.25% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 85.25% 97.79%
CHEMBL3837 P07711 Cathepsin L 83.87% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 82.72% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.48% 96.90%
CHEMBL1871 P10275 Androgen Receptor 82.42% 96.43%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.25% 96.47%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.02% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.55% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.40% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.51% 97.14%
CHEMBL220 P22303 Acetylcholinesterase 80.42% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.19% 96.61%

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 73836615
LOTUS LTS0241845
wikiData Q105191757