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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-3,4,5,6,8,14,15-heptol

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 ca2509aa-cd54-4313-912f-b4827c96dc56
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-3,4,5,6,8,14,15-heptol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H46O8/c1-5-15(27)7-6-14(2)16-12-19(29)26(34)22(16,3)11-9-18-23(4)10-8-17(28)21(31)25(23,33)20(30)13-24(18,26)32/h14-21,27-34H,5-13H2,1-4H3
InChI Key BKAIABCPBCXUQR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H46O8
Molecular Weight 486.60 g/mol
Exact Mass 486.31926842 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 8
H-Bond Donor 8
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-3,4,5,6,8,14,15-heptol

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 - 0.7723 77.23%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5498 54.98%
OATP2B1 inhibitior - 0.5803 58.03%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8164 81.64%
P-glycoprotein inhibitior - 0.6562 65.62%
P-glycoprotein substrate + 0.5996 59.96%
CYP3A4 substrate + 0.6379 63.79%
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 - 0.6335 63.35%
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 - 0.9339 93.39%
Skin irritation + 0.5731 57.31%
Skin corrosion - 0.9056 90.56%
Ames mutagenesis - 0.7315 73.15%
Human Ether-a-go-go-Related Gene inhibition - 0.3867 38.67%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5673 56.73%
skin sensitisation - 0.8032 80.32%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8827 88.27%
Acute Oral Toxicity (c) III 0.4543 45.43%
Estrogen receptor binding + 0.7098 70.98%
Androgen receptor binding + 0.7668 76.68%
Thyroid receptor binding + 0.5558 55.58%
Glucocorticoid receptor binding + 0.6644 66.44%
Aromatase binding + 0.7328 73.28%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8408 84.08%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6200 62.00%
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 99.55% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.81% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.93% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.73% 82.69%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 89.34% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.32% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.25% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.67% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.88% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.77% 96.61%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.44% 99.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.14% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.30% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.51% 98.05%
CHEMBL1871 P10275 Androgen Receptor 84.28% 96.43%
CHEMBL240 Q12809 HERG 83.50% 89.76%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.62% 98.75%
CHEMBL2581 P07339 Cathepsin D 82.34% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.34% 95.58%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.06% 97.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.80% 91.24%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.66% 85.31%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.16% 82.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.91% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 80.85% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.77% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.73% 89.62%
CHEMBL268 P43235 Cathepsin K 80.50% 96.85%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.22% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.10% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.09% 97.79%

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 73836618
LOTUS LTS0001665
wikiData Q104937469