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Certonardosterol D

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 059a2010-0f5c-4e72-9ff5-0f87345dd11e
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,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-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) CC(CCC(=C)C(C)CO)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O
SMILES (Isomeric) C[C@H](CCC(=C)[C@H](C)CO)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChI Key KZKDLDINCJUKQF-XYIXAQQTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H48O4
Molecular Weight 448.70 g/mol
Exact Mass 448.35526001 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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CHEMBL517980

2D Structure

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2D Structure of Certonardosterol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.7380 73.80%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4981 49.81%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8267 82.67%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5222 52.22%
BSEP inhibitior - 0.4640 46.40%
P-glycoprotein inhibitior - 0.6204 62.04%
P-glycoprotein substrate + 0.5438 54.38%
CYP3A4 substrate + 0.7087 70.87%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.6095 60.95%
CYP2C9 inhibition - 0.9153 91.53%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9341 93.41%
CYP1A2 inhibition - 0.9303 93.03%
CYP2C8 inhibition - 0.6258 62.58%
CYP inhibitory promiscuity - 0.7872 78.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7100 71.00%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9340 93.40%
Skin irritation + 0.5053 50.53%
Skin corrosion - 0.9627 96.27%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6616 66.16%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5187 51.87%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7999 79.99%
Acute Oral Toxicity (c) III 0.7252 72.52%
Estrogen receptor binding + 0.6542 65.42%
Androgen receptor binding + 0.6863 68.63%
Thyroid receptor binding + 0.6381 63.81%
Glucocorticoid receptor binding + 0.6934 69.34%
Aromatase binding + 0.6191 61.91%
PPAR gamma + 0.6301 63.01%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9874 98.74%

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 98.17% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 97.98% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.28% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.84% 82.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.73% 95.58%
CHEMBL233 P35372 Mu opioid receptor 93.26% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.85% 94.45%
CHEMBL238 Q01959 Dopamine transporter 92.74% 95.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.54% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.63% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.37% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.99% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.82% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.03% 97.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.77% 96.47%
CHEMBL236 P41143 Delta opioid receptor 85.18% 99.35%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.10% 96.77%
CHEMBL2581 P07339 Cathepsin D 84.94% 98.95%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.11% 95.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.85% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.83% 96.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.55% 98.05%
CHEMBL299 P17252 Protein kinase C alpha 83.41% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 83.32% 90.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.84% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.49% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.37% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.61% 97.50%
CHEMBL5331 Q12866 Proto-oncogene tyrosine-protein kinase MER 81.32% 91.67%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.03% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.62% 93.56%

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 21629547
LOTUS LTS0160288
wikiData Q105148301