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Certonardosterol B4

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 bbdaff3d-27f7-4209-806d-ce9fb0ef55b9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)O)C)O)C)O)(CO)O
SMILES (Isomeric) C[C@H](CC[C@@](CO)(C(C)C)O)[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]([C@@H]4O)O)C)O)C)O
InChI InChI=1S/C28H50O6/c1-15(2)28(34,14-29)11-6-16(3)19-13-22(32)23-17-12-21(31)24-25(33)20(30)8-10-26(24,4)18(17)7-9-27(19,23)5/h15-25,29-34H,6-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23-,24+,25+,26-,27-,28-/m1/s1
InChI Key UIFHHMHOQPQDQO-VOPWKURJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H50O6
Molecular Weight 482.70 g/mol
Exact Mass 482.36073931 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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CHEMBL493023

2D Structure

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2D Structure of Certonardosterol B4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9467 94.67%
Caco-2 - 0.7739 77.39%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.5989 59.89%
OATP2B1 inhibitior - 0.5785 57.85%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7650 76.50%
BSEP inhibitior - 0.7640 76.40%
P-glycoprotein inhibitior - 0.6223 62.23%
P-glycoprotein substrate + 0.5987 59.87%
CYP3A4 substrate + 0.7037 70.37%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7575 75.75%
CYP3A4 inhibition - 0.8994 89.94%
CYP2C9 inhibition - 0.8195 81.95%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition - 0.9647 96.47%
CYP1A2 inhibition - 0.8005 80.05%
CYP2C8 inhibition - 0.6855 68.55%
CYP inhibitory promiscuity - 0.9508 95.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7484 74.84%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9317 93.17%
Skin irritation - 0.5746 57.46%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis - 0.6956 69.56%
Human Ether-a-go-go-Related Gene inhibition - 0.3647 36.47%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7911 79.11%
Acute Oral Toxicity (c) III 0.6282 62.82%
Estrogen receptor binding + 0.6829 68.29%
Androgen receptor binding + 0.6631 66.31%
Thyroid receptor binding + 0.5499 54.99%
Glucocorticoid receptor binding + 0.6689 66.89%
Aromatase binding + 0.6436 64.36%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7208 72.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9059 90.59%

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 98.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 97.44% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.34% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 95.10% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.59% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.94% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.79% 89.05%
CHEMBL236 P41143 Delta opioid receptor 93.19% 99.35%
CHEMBL2581 P07339 Cathepsin D 91.42% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 91.09% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.90% 82.69%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 89.54% 87.16%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.84% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.80% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.15% 96.61%
CHEMBL325 Q13547 Histone deacetylase 1 88.15% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.65% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.62% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.31% 92.86%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 86.25% 95.42%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.92% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.65% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 84.78% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 84.47% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 83.75% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.66% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.31% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.01% 97.23%
CHEMBL238 Q01959 Dopamine transporter 82.16% 95.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.81% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.81% 90.08%
CHEMBL206 P03372 Estrogen receptor alpha 81.64% 97.64%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.39% 88.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.38% 93.56%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.86% 95.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.69% 85.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.63% 97.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.51% 96.77%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.44% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.04% 91.03%

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 21589771
LOTUS LTS0089708
wikiData Q105273341