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Certonardosterol Q5

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 1cbe16ac-798d-448f-bb08-a09e62b6c7ed
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,4R,5S,6S,9R,10R,13R,17R)-3,4,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O5/c1-15(17(3)14-29)6-7-16(2)20-13-23(32)24-18-12-22(31)25-26(33)21(30)9-11-27(25,4)19(18)8-10-28(20,24)5/h16-17,19-22,25-26,29-31,33H,1,6-14H2,2-5H3/t16-,17-,19+,20-,21+,22+,25+,26+,27-,28-/m1/s1
InChI Key ZQHSDLDNYVKIDE-OJTWWPIFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O5
Molecular Weight 460.60 g/mol
Exact Mass 460.31887450 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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(3S,4R,5S,6S,9R,10R,13R,17R)-3,4,6-trihydroxy-17-((2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta(a)phenanthren-15-one
(3S,4R,5S,6S,9R,10R,13R,17R)-3,4,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
RefChem:124605
CHEMBL456741

2D Structure

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2D Structure of Certonardosterol Q5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9753 97.53%
Caco-2 - 0.6662 66.62%
Blood Brain Barrier + 0.7606 76.06%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7220 72.20%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.8721 87.21%
OATP1B3 inhibitior + 0.8680 86.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6585 65.85%
BSEP inhibitior + 0.7764 77.64%
P-glycoprotein inhibitior - 0.6116 61.16%
P-glycoprotein substrate + 0.5156 51.56%
CYP3A4 substrate + 0.6706 67.06%
CYP2C9 substrate - 0.8057 80.57%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.9013 90.13%
CYP2C9 inhibition - 0.8850 88.50%
CYP2C19 inhibition - 0.8686 86.86%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.9141 91.41%
CYP2C8 inhibition - 0.7113 71.13%
CYP inhibitory promiscuity - 0.9407 94.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7329 73.29%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9437 94.37%
Skin irritation + 0.5938 59.38%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6661 66.61%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6422 64.22%
skin sensitisation - 0.9071 90.71%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8007 80.07%
Acute Oral Toxicity (c) III 0.7450 74.50%
Estrogen receptor binding + 0.7460 74.60%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.5492 54.92%
Glucocorticoid receptor binding + 0.7344 73.44%
Aromatase binding + 0.5672 56.72%
PPAR gamma + 0.5211 52.11%
Honey bee toxicity - 0.7791 77.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9857 98.57%

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
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.63% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.17% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.32% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 92.80% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.83% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 91.13% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.34% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.90% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.50% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.24% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.13% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.26% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 83.86% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.65% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.54% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.52% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.45% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.84% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.86% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.72% 93.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.49% 96.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.27% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.25% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 80.04% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.00% 100.00%

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 21589764
LOTUS LTS0111204
wikiData Q105381481