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Certonardosterol B

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 160c5936-89b8-476a-8cb4-c9a1685268c6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,4R,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-3,4,6,15-tetrol
SMILES (Canonical) CC(CCC(=C)C(C)CO)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)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]([C@@H]4O)O)C)O)C)O
InChI InChI=1S/C28H48O5/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/h16-26,29-33H,1,6-14H2,2-5H3/t16-,17-,18-,19+,20-,21+,22+,23-,24-,25+,26+,27-,28-/m1/s1
InChI Key NJTYOAHMFCPZLI-GFJGGNKHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H48O5
Molecular Weight 464.70 g/mol
Exact Mass 464.35017463 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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(3S,4R,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-3,4,6,15-tetrol
(3S,4R,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-3,4,6,15-tetrol
RefChem:124578
CHEMBL475490

2D Structure

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2D Structure of Certonardosterol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9547 95.47%
Caco-2 - 0.7997 79.97%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4763 47.63%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6717 67.17%
BSEP inhibitior - 0.5684 56.84%
P-glycoprotein inhibitior - 0.5953 59.53%
P-glycoprotein substrate - 0.5250 52.50%
CYP3A4 substrate + 0.7035 70.35%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7438 74.38%
CYP3A4 inhibition - 0.8867 88.67%
CYP2C9 inhibition - 0.8738 87.38%
CYP2C19 inhibition - 0.8670 86.70%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.9042 90.42%
CYP2C8 inhibition - 0.6675 66.75%
CYP inhibitory promiscuity - 0.9198 91.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7363 73.63%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9383 93.83%
Skin irritation + 0.5265 52.65%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6792 67.92%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5547 55.47%
skin sensitisation - 0.8794 87.94%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8797 87.97%
Acute Oral Toxicity (c) III 0.5412 54.12%
Estrogen receptor binding + 0.6273 62.73%
Androgen receptor binding + 0.6899 68.99%
Thyroid receptor binding + 0.6028 60.28%
Glucocorticoid receptor binding + 0.6542 65.42%
Aromatase binding + 0.6141 61.41%
PPAR gamma + 0.5848 58.48%
Honey bee toxicity - 0.6581 65.81%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9781 97.81%

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 99.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 97.99% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.08% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.79% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.20% 82.69%
CHEMBL220 P22303 Acetylcholinesterase 91.76% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.56% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.96% 97.31%
CHEMBL2581 P07339 Cathepsin D 90.57% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.79% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.65% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 89.58% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.42% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.87% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 88.76% 89.63%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.49% 95.89%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 87.99% 95.42%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.68% 98.05%
CHEMBL233 P35372 Mu opioid receptor 87.61% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.52% 95.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.97% 96.47%
CHEMBL236 P41143 Delta opioid receptor 85.85% 99.35%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.01% 87.16%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.97% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.35% 90.71%
CHEMBL238 Q01959 Dopamine transporter 82.99% 95.88%
CHEMBL274 P51681 C-C chemokine receptor type 5 82.46% 98.77%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.47% 96.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.42% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.42% 92.86%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.37% 88.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.28% 95.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.90% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.33% 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 21629545
LOTUS LTS0216811
wikiData Q105180311