15-(1-Hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: 6f51e2ae-7fea-4372-b66d-f20c2491f536
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(1-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC(C)CCCC(CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• SMILES (Isomeric): CC(C)CCCC(CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• InChI: InChI=1S/C30H52O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h20-25,31-32H,7-19H2,1-6H3
• InChI Key: ZYYVXLHEBFPWMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 7.22
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.5229	52.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4927	49.27%
OATP2B1 inhibitior	-	0.5785	57.85%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	-	0.5806	58.06%
P-glycoprotein inhibitior	-	0.7155	71.55%
P-glycoprotein substrate	-	0.5961	59.61%
CYP3A4 substrate	+	0.6284	62.84%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	-	0.6953	69.53%
CYP3A4 inhibition	-	0.8738	87.38%
CYP2C9 inhibition	-	0.6520	65.20%
CYP2C19 inhibition	-	0.8334	83.34%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.5459	54.59%
CYP2C8 inhibition	-	0.7672	76.72%
CYP inhibitory promiscuity	-	0.7998	79.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6934	69.34%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.6790	67.90%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4330	43.30%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6913	69.13%
skin sensitisation	-	0.6821	68.21%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8220	82.20%
Acute Oral Toxicity (c)	III	0.7505	75.05%
Estrogen receptor binding	+	0.8506	85.06%
Androgen receptor binding	+	0.7731	77.31%
Thyroid receptor binding	+	0.6248	62.48%
Glucocorticoid receptor binding	+	0.7578	75.78%
Aromatase binding	+	0.6944	69.44%
PPAR gamma	+	0.5620	56.20%
Honey bee toxicity	-	0.8563	85.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9110	91.10%

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	95.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.65%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.94%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.66%	95.58%
CHEMBL206	P03372	Estrogen receptor alpha	90.54%	97.64%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.23%	97.29%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	89.80%	97.79%
CHEMBL3837	P07711	Cathepsin L	88.62%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.51%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.52%	94.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.44%	97.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.41%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.84%	95.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.90%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.97%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.67%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.58%	96.61%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.47%	90.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.46%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.43%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.37%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.78%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.67%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.36%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.35%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	82.26%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	82.14%	98.10%
CHEMBL236	P41143	Delta opioid receptor	81.44%	99.35%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.43%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.38%	95.50%
CHEMBL268	P43235	Cathepsin K	81.27%	96.85%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.11%	96.47%

Plants that contains it

• Guarea guidonia

Cross-Links

• PubChem: 162969379
• LOTUS: LTS0189225
• wikiData: Q105386574