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

Details

• Internal ID: c61ae565-e750-4f7e-abcf-5d9f663cf5ae
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 6-methoxy-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C
• SMILES (Isomeric): CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C
• InChI: InChI=1S/C32H54O/c1-21(2)22(3)10-11-23(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33-9)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h21,23-27H,3,10-20H2,1-2,4-9H3
• InChI Key: BDDGVJIUYXJSOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O
• Molecular Weight: 454.80 g/mol
• Exact Mass: 454.417466342 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 10.80
• Atomic LogP (AlogP): 9.07
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.5491	54.91%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4414	44.14%
OATP2B1 inhibitior	-	0.7135	71.35%
OATP1B1 inhibitior	+	0.8501	85.01%
OATP1B3 inhibitior	-	0.2494	24.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6940	69.40%
P-glycoprotein inhibitior	-	0.5327	53.27%
P-glycoprotein substrate	-	0.6414	64.14%
CYP3A4 substrate	+	0.6519	65.19%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.7137	71.37%
CYP3A4 inhibition	-	0.7873	78.73%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.5749	57.49%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.7615	76.15%
CYP2C8 inhibition	+	0.4757	47.57%
CYP inhibitory promiscuity	-	0.5879	58.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9020	90.20%
Carcinogenicity (trinary)	Non-required	0.5945	59.45%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8714	87.14%
Skin irritation	-	0.5905	59.05%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	-	0.7628	76.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4410	44.10%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5963	59.63%
skin sensitisation	+	0.5386	53.86%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7219	72.19%
Acute Oral Toxicity (c)	III	0.6045	60.45%
Estrogen receptor binding	+	0.7881	78.81%
Androgen receptor binding	+	0.7533	75.33%
Thyroid receptor binding	+	0.6333	63.33%
Glucocorticoid receptor binding	+	0.7480	74.80%
Aromatase binding	+	0.7232	72.32%
PPAR gamma	+	0.6321	63.21%
Honey bee toxicity	-	0.6383	63.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	98.74%	97.25%
CHEMBL240	Q12809	HERG	98.59%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.15%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.16%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.59%	92.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.35%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.34%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.62%	94.78%
CHEMBL3837	P07711	Cathepsin L	88.77%	96.61%
CHEMBL233	P35372	Mu opioid receptor	88.11%	97.93%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.80%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.63%	97.14%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.10%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.02%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.85%	99.18%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.15%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.79%	91.03%
CHEMBL2996	Q05655	Protein kinase C delta	82.23%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.89%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.85%	89.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.29%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.00%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.97%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.88%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.39%	98.75%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.26%	96.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.12%	82.69%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.09%	95.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.07%	95.58%

Plants that contains it

• Amentotaxus formosana

Cross-Links

• PubChem: 73880702
• LOTUS: LTS0143516
• wikiData: Q104923942