15-(5,6-Dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6,10-triol

Details

• Internal ID: bf1772e0-524e-4f7f-804e-5bb00d164626
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6,10-triol
• SMILES (Canonical): CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2C(CC5C3(C4)C(CC(C5(C)C)O)O)O)C)C
• SMILES (Isomeric): CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2C(CC5C3(C4)C(CC(C5(C)C)O)O)O)C)C
• InChI: InChI=1S/C30H52O5/c1-17(8-9-21(32)26(4,5)35)18-10-11-28(7)24-19(31)14-20-25(2,3)22(33)15-23(34)30(20)16-29(24,30)13-12-27(18,28)6/h17-24,31-35H,8-16H2,1-7H3
• InChI Key: SKQXIRAMSJKHTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₅
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.38147475 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9525	95.25%
Caco-2	-	0.7021	70.21%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4971	49.71%
OATP2B1 inhibitior	-	0.5756	57.56%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6054	60.54%
P-glycoprotein inhibitior	-	0.5981	59.81%
P-glycoprotein substrate	+	0.5202	52.02%
CYP3A4 substrate	+	0.6731	67.31%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.7274	72.74%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.7173	71.73%
CYP2C19 inhibition	-	0.7116	71.16%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7475	74.75%
CYP2C8 inhibition	-	0.6594	65.94%
CYP inhibitory promiscuity	-	0.9317	93.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7150	71.50%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9174	91.74%
Skin irritation	+	0.4913	49.13%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.6915	69.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.6872	68.72%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6374	63.74%
skin sensitisation	-	0.7663	76.63%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7502	75.02%
Acute Oral Toxicity (c)	III	0.4070	40.70%
Estrogen receptor binding	+	0.7158	71.58%
Androgen receptor binding	+	0.7502	75.02%
Thyroid receptor binding	+	0.6119	61.19%
Glucocorticoid receptor binding	+	0.7272	72.72%
Aromatase binding	+	0.6916	69.16%
PPAR gamma	+	0.5628	56.28%
Honey bee toxicity	-	0.7198	71.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9611	96.11%

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	99.74%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	97.43%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.49%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	95.45%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL233	P35372	Mu opioid receptor	92.98%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.11%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.85%	98.05%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.27%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL238	Q01959	Dopamine transporter	89.95%	95.88%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.86%	85.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.18%	82.69%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	85.98%	99.00%
CHEMBL3837	P07711	Cathepsin L	85.93%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.67%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.57%	90.24%
CHEMBL4302	P08183	P-glycoprotein 1	84.55%	92.98%
CHEMBL3045	P05771	Protein kinase C beta	84.15%	97.63%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.13%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.02%	100.00%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	83.80%	95.42%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.70%	89.34%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.68%	95.27%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.58%	97.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.27%	97.29%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.26%	93.04%
CHEMBL1871	P10275	Androgen Receptor	82.83%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.81%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL236	P41143	Delta opioid receptor	81.55%	99.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.22%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.14%	89.05%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.97%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.87%	96.47%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.45%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.12%	95.89%

Plants that contains it

• Astragalus macropus

Cross-Links

• PubChem: 162992108
• LOTUS: LTS0092615
• wikiData: Q105255000