10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol

Details

• Internal ID: e3037c9d-04ed-4e1e-8c1e-d3d994cd4420
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)C
• SMILES (Isomeric): CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)C
• InChI: InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3
• InChI Key: CXPIFTPKWGXGCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₄
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.35526001 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9732	97.32%
Caco-2	-	0.7201	72.01%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4932	49.32%
OATP2B1 inhibitior	-	0.5753	57.53%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.8556	85.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6181	61.81%
P-glycoprotein inhibitior	-	0.6040	60.40%
P-glycoprotein substrate	+	0.5478	54.78%
CYP3A4 substrate	+	0.7208	72.08%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.7545	75.45%
CYP3A4 inhibition	-	0.8538	85.38%
CYP2C9 inhibition	-	0.8304	83.04%
CYP2C19 inhibition	-	0.7307	73.07%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.8908	89.08%
CYP2C8 inhibition	-	0.6476	64.76%
CYP inhibitory promiscuity	-	0.8609	86.09%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9340	93.40%
Skin irritation	+	0.5569	55.69%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6555	65.55%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6187	61.87%
skin sensitisation	-	0.7244	72.44%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8049	80.49%
Acute Oral Toxicity (c)	I	0.7612	76.12%
Estrogen receptor binding	+	0.6672	66.72%
Androgen receptor binding	+	0.7707	77.07%
Thyroid receptor binding	+	0.6096	60.96%
Glucocorticoid receptor binding	+	0.7110	71.10%
Aromatase binding	+	0.6288	62.88%
PPAR gamma	+	0.5596	55.96%
Honey bee toxicity	-	0.6953	69.53%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9930	99.30%

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	99.02%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.24%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.79%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.06%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.57%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.01%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.03%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	91.48%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.98%	95.58%
CHEMBL3837	P07711	Cathepsin L	90.74%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.69%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.43%	82.69%
CHEMBL1871	P10275	Androgen Receptor	88.73%	96.43%
CHEMBL206	P03372	Estrogen receptor alpha	88.56%	97.64%
CHEMBL237	P41145	Kappa opioid receptor	88.40%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.16%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.16%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.47%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.81%	92.62%
CHEMBL299	P17252	Protein kinase C alpha	84.14%	98.03%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.65%	94.78%
CHEMBL238	Q01959	Dopamine transporter	82.33%	95.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.32%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.99%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.81%	93.00%
CHEMBL2581	P07339	Cathepsin D	81.73%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.64%	98.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.43%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.18%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.09%	95.71%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.04%	99.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.67%	95.00%
CHEMBL242	Q92731	Estrogen receptor beta	80.62%	98.35%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.32%	96.77%
CHEMBL240	Q12809	HERG	80.19%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14483866
• LOTUS: LTS0004152
• wikiData: Q104971973