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Paxisterol

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 a54a8d28-e18d-4566-b0ff-83243ee64a8b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1S,2S,5R,6S,9S,11R,13S,15S,16S,17R,19S,21S)-6,21-dimethyl-21-(4-methyl-3-methylidenepentyl)-14,18,20-trioxaheptacyclo[15.4.1.02,16.02,19.05,15.06,11.013,15]docosan-9-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O4/c1-15(2)16(3)6-10-26(5)21-14-19-23-27(21,24(30-19)32-26)11-8-20-25(4)9-7-18(29)12-17(25)13-22-28(20,23)31-22/h15,17-24,29H,3,6-14H2,1-2,4-5H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1
InChI Key WUKYEOQJBJKFPH-LTTQNFRJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O4
Molecular Weight 442.60 g/mol
Exact Mass 442.30830982 g/mol
Topological Polar Surface Area (TPSA) 51.20 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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(1S,2S,5R,6S,9S,11R,13S,15S,16S,17R,19S,21S)-6,21-Dimethyl-21-(4-methyl-3-methylidenepentyl)-14,18,20-trioxaheptacyclo[15.4.1.02,16.02,19.05,15.06,11.013,15]docosan-9-ol

2D Structure

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2D Structure of Paxisterol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9760 97.60%
Caco-2 - 0.5801 58.01%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5682 56.82%
OATP2B1 inhibitior - 0.5775 57.75%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.8594 85.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6773 67.73%
P-glycoprotein inhibitior - 0.5249 52.49%
P-glycoprotein substrate - 0.5574 55.74%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.7699 76.99%
CYP3A4 inhibition - 0.7369 73.69%
CYP2C9 inhibition - 0.7058 70.58%
CYP2C19 inhibition - 0.7479 74.79%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.7372 73.72%
CYP2C8 inhibition + 0.5682 56.82%
CYP inhibitory promiscuity - 0.9023 90.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8592 85.92%
Skin irritation - 0.5852 58.52%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4025 40.25%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5975 59.75%
skin sensitisation - 0.7420 74.20%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5079 50.79%
Acute Oral Toxicity (c) III 0.3718 37.18%
Estrogen receptor binding + 0.7019 70.19%
Androgen receptor binding + 0.6451 64.51%
Thyroid receptor binding + 0.6660 66.60%
Glucocorticoid receptor binding + 0.7476 74.76%
Aromatase binding + 0.7412 74.12%
PPAR gamma + 0.7086 70.86%
Honey bee toxicity - 0.7344 73.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9833 98.33%

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 97.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.55% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.98% 94.45%
CHEMBL3837 P07711 Cathepsin L 91.21% 96.61%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.82% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.61% 97.09%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 89.25% 98.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.56% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.34% 89.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.05% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.16% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.87% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 85.68% 90.17%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.34% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.09% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.08% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.95% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.82% 83.82%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.38% 99.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.21% 92.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.03% 98.05%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.77% 95.36%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.66% 98.46%
CHEMBL237 P41145 Kappa opioid receptor 80.51% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.38% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 80.21% 92.98%

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 11973221
LOTUS LTS0063255
wikiData Q105313121