6-Methoxy-15-(4-methoxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

Details

• Internal ID: 465d0177-f255-46e6-a290-0f109a022e3f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 6-methoxy-15-(4-methoxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• SMILES (Canonical): CC(C)C(=C)C(CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C)OC
• SMILES (Isomeric): CC(C)C(=C)C(CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C)OC
• InChI: InChI=1S/C33H56O2/c1-21(2)23(4)25(34-9)19-22(3)24-13-15-31(8)27-12-11-26-29(5,6)28(35-10)14-16-32(26)20-33(27,32)18-17-30(24,31)7/h21-22,24-28H,4,11-20H2,1-3,5-10H3
• InChI Key: UKMAVBUZVJUBHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆O₂
• Molecular Weight: 484.80 g/mol
• Exact Mass: 484.42803102 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 8.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.6014	60.14%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4884	48.84%
OATP2B1 inhibitior	-	0.7138	71.38%
OATP1B1 inhibitior	+	0.8173	81.73%
OATP1B3 inhibitior	-	0.2248	22.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5529	55.29%
P-glycoprotein inhibitior	-	0.4453	44.53%
P-glycoprotein substrate	-	0.5597	55.97%
CYP3A4 substrate	+	0.6562	65.62%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.7137	71.37%
CYP3A4 inhibition	-	0.7490	74.90%
CYP2C9 inhibition	-	0.7661	76.61%
CYP2C19 inhibition	-	0.5216	52.16%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.7750	77.50%
CYP2C8 inhibition	+	0.5162	51.62%
CYP inhibitory promiscuity	-	0.5943	59.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9020	90.20%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.8755	87.55%
Skin irritation	-	0.6224	62.24%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.6328	63.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4554	45.54%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5683	56.83%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6938	69.38%
Acute Oral Toxicity (c)	III	0.6255	62.55%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.7477	74.77%
Thyroid receptor binding	+	0.6235	62.35%
Glucocorticoid receptor binding	+	0.7475	74.75%
Aromatase binding	+	0.7351	73.51%
PPAR gamma	+	0.6126	61.26%
Honey bee toxicity	-	0.6028	60.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	98.18%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL240	Q12809	HERG	95.98%	89.76%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.26%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.96%	92.62%
CHEMBL3837	P07711	Cathepsin L	90.19%	96.61%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	89.71%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.99%	95.17%
CHEMBL233	P35372	Mu opioid receptor	88.46%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.04%	95.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.73%	96.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.27%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.25%	99.18%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.69%	92.88%
CHEMBL2581	P07339	Cathepsin D	83.65%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.29%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	82.52%	94.75%
CHEMBL1255126	O15151	Protein Mdm4	82.29%	90.20%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.18%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.74%	98.75%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.70%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.32%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.32%	93.00%

Plants that contains it

• Amentotaxus formosana

Cross-Links

• PubChem: 73814404
• LOTUS: LTS0259291
• wikiData: Q105274679