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Certonardosterol G

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 30950be1-9f43-4cc3-be60-e4e9b2dffe48
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3/b7-6+/t16-,17+,18-,19+,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChI Key PNJDDNGAXOYFJN-JMNWVQTPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O4
Molecular Weight 434.70 g/mol
Exact Mass 434.33960994 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-((E,2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,6,15-triol
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
RefChem:124592
CHEMBL479151

2D Structure

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2D Structure of Certonardosterol G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.6834 68.34%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6431 64.31%
OATP2B1 inhibitior - 0.5853 58.53%
OATP1B1 inhibitior + 0.8515 85.15%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.6430 64.30%
P-glycoprotein inhibitior - 0.6508 65.08%
P-glycoprotein substrate - 0.5943 59.43%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7147 71.47%
CYP3A4 inhibition - 0.8300 83.00%
CYP2C9 inhibition - 0.9292 92.92%
CYP2C19 inhibition - 0.9144 91.44%
CYP2D6 inhibition - 0.9691 96.91%
CYP1A2 inhibition - 0.7854 78.54%
CYP2C8 inhibition - 0.7321 73.21%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6639 66.39%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9623 96.23%
Skin irritation + 0.6458 64.58%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.6944 69.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4658 46.58%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6015 60.15%
skin sensitisation - 0.6033 60.33%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7521 75.21%
Acute Oral Toxicity (c) III 0.6409 64.09%
Estrogen receptor binding + 0.7644 76.44%
Androgen receptor binding + 0.6376 63.76%
Thyroid receptor binding + 0.5986 59.86%
Glucocorticoid receptor binding + 0.6238 62.38%
Aromatase binding + 0.5887 58.87%
PPAR gamma + 0.5879 58.79%
Honey bee toxicity - 0.6229 62.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9880 98.80%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.43% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.07% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 92.86% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 91.79% 90.17%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.16% 95.69%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.97% 97.31%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.93% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.88% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.81% 94.75%
CHEMBL204 P00734 Thrombin 88.64% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.93% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.50% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.29% 82.69%
CHEMBL236 P41143 Delta opioid receptor 87.04% 99.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.99% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.98% 100.00%
CHEMBL238 Q01959 Dopamine transporter 86.86% 95.88%
CHEMBL2581 P07339 Cathepsin D 85.65% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.45% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 85.30% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.26% 96.77%
CHEMBL268 P43235 Cathepsin K 84.08% 96.85%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.55% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.29% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.29% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.26% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.09% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.41% 93.56%
CHEMBL242 Q92731 Estrogen receptor beta 80.97% 98.35%
CHEMBL1871 P10275 Androgen Receptor 80.73% 96.43%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.30% 98.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.29% 99.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.03% 92.88%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.02% 97.23%

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 21629550
LOTUS LTS0094431
wikiData Q105211981