Peposterol

Details

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Internal ID 495d0c2a-3a44-4c27-87fc-9d41f9a7a811
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
SMILES (Isomeric) CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3
InChI Key STLJXSQSUAPXFX-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O
Molecular Weight 412.70 g/mol
Exact Mass 412.370516150 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.90
Atomic LogP (AlogP) 8.09
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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14-(5-ethyl-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
LMST01040261

2D Structure

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2D Structure of Peposterol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7163 71.63%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4872 48.72%
OATP2B1 inhibitior - 0.5854 58.54%
OATP1B1 inhibitior + 0.7777 77.77%
OATP1B3 inhibitior + 0.9834 98.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9286 92.86%
P-glycoprotein inhibitior - 0.4435 44.35%
P-glycoprotein substrate + 0.6228 62.28%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.8031 80.31%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.7651 76.51%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.9019 90.19%
CYP2C8 inhibition - 0.7388 73.88%
CYP inhibitory promiscuity + 0.5816 58.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5992 59.92%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9510 95.10%
Skin irritation + 0.5848 58.48%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6332 63.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6799 67.99%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5367 53.67%
skin sensitisation + 0.5663 56.63%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7332 73.32%
Acute Oral Toxicity (c) III 0.7147 71.47%
Estrogen receptor binding + 0.7987 79.87%
Androgen receptor binding + 0.5553 55.53%
Thyroid receptor binding + 0.7525 75.25%
Glucocorticoid receptor binding + 0.8226 82.26%
Aromatase binding - 0.5070 50.70%
PPAR gamma + 0.6491 64.91%
Honey bee toxicity - 0.8149 81.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9929 99.29%

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 98.77% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.91% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.75% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.14% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.33% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.21% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.86% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.45% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.07% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.14% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.00% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 84.92% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 84.89% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.26% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.61% 92.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.84% 94.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.19% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.06% 83.10%

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.
Gymnanthemum amygdalinum
Kalanchoe pinnata

Cross-Links

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PubChem 5321504
LOTUS LTS0230839
wikiData Q104397610