15-(5-Ethyl-5,6-dimethylhept-6-en-2-yl)-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

Details

• Internal ID: 3fe4ddd0-855c-4b99-9370-2b1bd2ff4c1b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(5-ethyl-5,6-dimethylhept-6-en-2-yl)-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• SMILES (Canonical): CCC(C)(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C)C(=C)C
• SMILES (Isomeric): CCC(C)(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C)C(=C)C
• InChI: InChI=1S/C34H58O/c1-11-30(7,23(2)3)17-14-24(4)25-15-18-32(9)27-13-12-26-29(5,6)28(35-10)16-19-33(26)22-34(27,33)21-20-31(25,32)8/h24-28H,2,11-22H2,1,3-10H3
• InChI Key: HPJYNPREISZLFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₈O
• Molecular Weight: 482.80 g/mol
• Exact Mass: 482.448766469 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 12.00
• Atomic LogP (AlogP): 9.85
• H-Bond Acceptor: 1
• 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	+	0.9969	99.69%
Caco-2	-	0.5699	56.99%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4961	49.61%
OATP2B1 inhibitior	-	0.7136	71.36%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9102	91.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8089	80.89%
P-glycoprotein inhibitior	-	0.5204	52.04%
P-glycoprotein substrate	+	0.5344	53.44%
CYP3A4 substrate	+	0.6791	67.91%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.7137	71.37%
CYP3A4 inhibition	-	0.7713	77.13%
CYP2C9 inhibition	-	0.7176	71.76%
CYP2C19 inhibition	-	0.5625	56.25%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.7456	74.56%
CYP2C8 inhibition	+	0.5386	53.86%
CYP inhibitory promiscuity	+	0.5527	55.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9120	91.20%
Carcinogenicity (trinary)	Non-required	0.5953	59.53%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.8720	87.20%
Skin irritation	-	0.6298	62.98%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.7128	71.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7303	73.03%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6642	66.42%
skin sensitisation	+	0.5184	51.84%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6661	66.61%
Acute Oral Toxicity (c)	III	0.6039	60.39%
Estrogen receptor binding	+	0.7706	77.06%
Androgen receptor binding	+	0.7525	75.25%
Thyroid receptor binding	+	0.6436	64.36%
Glucocorticoid receptor binding	+	0.6861	68.61%
Aromatase binding	+	0.7330	73.30%
PPAR gamma	+	0.5910	59.10%
Honey bee toxicity	-	0.6048	60.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	99.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.98%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL233	P35372	Mu opioid receptor	93.21%	97.93%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.10%	96.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.77%	94.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.60%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	90.45%	97.64%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.08%	95.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.96%	95.17%
CHEMBL1937	Q92769	Histone deacetylase 2	88.89%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.73%	97.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.84%	95.58%
CHEMBL240	Q12809	HERG	87.81%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.57%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.51%	82.69%
CHEMBL3837	P07711	Cathepsin L	87.15%	96.61%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.43%	95.36%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.27%	92.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.03%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.01%	92.62%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.67%	97.47%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.54%	95.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.42%	100.00%
CHEMBL236	P41143	Delta opioid receptor	85.19%	99.35%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.17%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.91%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.68%	92.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.05%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.99%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.97%	89.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.56%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.96%	93.56%
CHEMBL1902	P62942	FK506-binding protein 1A	81.71%	97.05%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.60%	96.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.33%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.14%	92.86%
CHEMBL1977	P11473	Vitamin D receptor	80.79%	99.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.35%	96.61%

Plants that contains it

• Cocos nucifera
• Skimmia arborescens

Cross-Links

• PubChem: 162883154
• LOTUS: LTS0240177
• wikiData: Q105031742