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Phrygiasterol

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 3c646233-b867-4217-88a5-3d08f70bbd59
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3S,5S,6S,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R)-4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]butan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O6/c1-14(4-5-15-10-16(15)13-28)21-22(31)23(32)24-26(21,3)9-7-20-25(2)8-6-17(29)11-18(25)19(30)12-27(20,24)33/h14-24,28-33H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1
InChI Key JTUYNKPRHAYAEY-MSHUOENLSA-N
Popularity 2 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) 2.08
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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CHEMBL516682
(3S,5S,6S,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R)-4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]butan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol

2D Structure

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2D Structure of Phrygiasterol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9316 93.16%
Caco-2 - 0.7739 77.39%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5122 51.22%
OATP2B1 inhibitior - 0.5748 57.48%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7650 76.50%
BSEP inhibitior - 0.8257 82.57%
P-glycoprotein inhibitior - 0.6529 65.29%
P-glycoprotein substrate + 0.5928 59.28%
CYP3A4 substrate + 0.6831 68.31%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7575 75.75%
CYP3A4 inhibition - 0.8564 85.64%
CYP2C9 inhibition - 0.7568 75.68%
CYP2C19 inhibition - 0.8324 83.24%
CYP2D6 inhibition - 0.9552 95.52%
CYP1A2 inhibition - 0.7429 74.29%
CYP2C8 inhibition - 0.6803 68.03%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7361 73.61%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9325 93.25%
Skin irritation - 0.5616 56.16%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.6615 66.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4756 47.56%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6131 61.31%
skin sensitisation - 0.8801 88.01%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5603 56.03%
Acute Oral Toxicity (c) III 0.5975 59.75%
Estrogen receptor binding + 0.6750 67.50%
Androgen receptor binding + 0.6983 69.83%
Thyroid receptor binding + 0.5888 58.88%
Glucocorticoid receptor binding + 0.7245 72.45%
Aromatase binding + 0.6978 69.78%
PPAR gamma - 0.5056 50.56%
Honey bee toxicity - 0.8044 80.44%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8749 87.49%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.92% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.34% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 95.91% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.83% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.18% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.63% 96.61%
CHEMBL204 P00734 Thrombin 93.54% 96.01%
CHEMBL206 P03372 Estrogen receptor alpha 93.19% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.95% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 91.40% 98.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.25% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.23% 92.86%
CHEMBL233 P35372 Mu opioid receptor 89.46% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.26% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.88% 82.69%
CHEMBL4040 P28482 MAP kinase ERK2 88.51% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 88.51% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.49% 95.89%
CHEMBL236 P41143 Delta opioid receptor 86.10% 99.35%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.75% 92.50%
CHEMBL220 P22303 Acetylcholinesterase 85.38% 94.45%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.21% 96.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.17% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 85.10% 94.75%
CHEMBL4581 P52732 Kinesin-like protein 1 83.98% 93.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.94% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.66% 97.14%
CHEMBL2581 P07339 Cathepsin D 82.62% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.71% 97.29%
CHEMBL249 P25103 Neurokinin 1 receptor 81.52% 99.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.12% 95.36%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.04% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.83% 95.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.82% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.15% 98.33%

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.
There are no matching plants.

Cross-Links

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PubChem 11525596
LOTUS LTS0121240
wikiData Q105135021