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17-(5-Hydroxy-6-methylhept-3-en-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 50603732-4efd-485a-8f26-2cf10bde7674
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 17-(5-hydroxy-6-methylhept-3-en-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/C27H46O6/c1-14(2)17(28)7-6-15(3)16-12-19(30)24-25(16,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h6-7,14-24,28-33H,8-13H2,1-5H3
InChI Key PWLXQPZULYSLCI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O6
Molecular Weight 466.60 g/mol
Exact Mass 466.32943918 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5-Hydroxy-6-methylhept-3-en-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 + 0.9713 97.13%
Caco-2 - 0.7669 76.69%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5621 56.21%
OATP2B1 inhibitior - 0.7234 72.34%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior - 0.7601 76.01%
P-glycoprotein inhibitior - 0.6492 64.92%
P-glycoprotein substrate - 0.6038 60.38%
CYP3A4 substrate + 0.6725 67.25%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate - 0.7725 77.25%
CYP3A4 inhibition - 0.8595 85.95%
CYP2C9 inhibition - 0.8607 86.07%
CYP2C19 inhibition - 0.7695 76.95%
CYP2D6 inhibition - 0.9604 96.04%
CYP1A2 inhibition - 0.7334 73.34%
CYP2C8 inhibition - 0.7479 74.79%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6461 64.61%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9598 95.98%
Skin irritation + 0.5794 57.94%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6763 67.63%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.7051 70.51%
skin sensitisation - 0.7296 72.96%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8027 80.27%
Acute Oral Toxicity (c) I 0.5233 52.33%
Estrogen receptor binding + 0.7316 73.16%
Androgen receptor binding + 0.6236 62.36%
Thyroid receptor binding + 0.5844 58.44%
Glucocorticoid receptor binding + 0.6313 63.13%
Aromatase binding + 0.6247 62.47%
PPAR gamma + 0.5573 55.73%
Honey bee toxicity - 0.6993 69.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9792 97.92%

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 99.42% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL204 P00734 Thrombin 94.03% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.49% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.33% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.17% 95.58%
CHEMBL2581 P07339 Cathepsin D 92.81% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.61% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.49% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.25% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.20% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.89% 85.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.34% 97.31%
CHEMBL268 P43235 Cathepsin K 87.34% 96.85%
CHEMBL237 P41145 Kappa opioid receptor 87.06% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.89% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.78% 82.69%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.55% 92.50%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 86.41% 88.81%
CHEMBL236 P41143 Delta opioid receptor 86.33% 99.35%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.20% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.80% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.79% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.20% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.72% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.12% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.00% 94.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.85% 98.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.16% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.20% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.09% 96.47%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.84% 99.18%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.06% 93.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Eurybia conspicua

Cross-Links

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PubChem 73814421
LOTUS LTS0048122
wikiData Q105215893