Certonardosterol C

Details

• Internal ID: 2c0e6ce4-8da6-4ad3-8bee-af935be351ed
• 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,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• SMILES (Canonical): CC(CCC(=C)C(C)CO)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)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@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O
• InChI: InChI=1S/C28H48O5/c1-16(18(3)15-29)6-7-17(2)20-13-22(31)25-27(20,5)11-9-24-26(4)10-8-19(30)12-21(26)23(32)14-28(24,25)33/h17-25,29-33H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1
• InChI Key: AHDGWLLYXUUQCO-BOCJNLEFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₅
• Molecular Weight: 464.70 g/mol
• Exact Mass: 464.35017463 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• CHEMBL476696

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	-	0.7457	74.57%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5923	59.23%
OATP2B1 inhibitior	-	0.5682	56.82%
OATP1B1 inhibitior	+	0.8214	82.14%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5912	59.12%
BSEP inhibitior	+	0.5797	57.97%
P-glycoprotein inhibitior	-	0.6038	60.38%
P-glycoprotein substrate	+	0.5339	53.39%
CYP3A4 substrate	+	0.7003	70.03%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.8078	80.78%
CYP2C9 inhibition	-	0.8785	87.85%
CYP2C19 inhibition	-	0.8979	89.79%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.9041	90.41%
CYP2C8 inhibition	-	0.6372	63.72%
CYP inhibitory promiscuity	-	0.8081	80.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7071	70.71%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9267	92.67%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.7375	73.75%
Human Ether-a-go-go-Related Gene inhibition	+	0.7242	72.42%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	-	0.8653	86.53%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.4307	43.07%
Estrogen receptor binding	+	0.6866	68.66%
Androgen receptor binding	+	0.6545	65.45%
Thyroid receptor binding	+	0.6131	61.31%
Glucocorticoid receptor binding	+	0.7045	70.45%
Aromatase binding	+	0.6572	65.72%
PPAR gamma	+	0.6401	64.01%
Honey bee toxicity	-	0.7257	72.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9822	98.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL233	P35372	Mu opioid receptor	97.11%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	96.20%	98.10%
CHEMBL4040	P28482	MAP kinase ERK2	95.85%	83.82%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.99%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.34%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.99%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.96%	95.93%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.19%	96.03%
CHEMBL2996	Q05655	Protein kinase C delta	91.02%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.96%	95.58%
CHEMBL236	P41143	Delta opioid receptor	89.50%	99.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.34%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.88%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.87%	100.00%
CHEMBL238	Q01959	Dopamine transporter	88.56%	95.88%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.56%	89.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.97%	91.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.08%	98.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.14%	92.86%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.02%	83.10%
CHEMBL221	P23219	Cyclooxygenase-1	84.69%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.60%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.45%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.17%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	84.12%	98.03%
CHEMBL206	P03372	Estrogen receptor alpha	83.33%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.32%	97.14%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.71%	92.50%
CHEMBL268	P43235	Cathepsin K	82.18%	96.85%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.81%	95.36%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.73%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.52%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.23%	98.33%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.00%	99.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.59%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.08%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21629546
• LOTUS: LTS0205504
• wikiData: Q104912184