[(1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 2984f57f-8cbe-49c9-ba9a-bbeb9b947a22
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CCC(CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C(=C)C(C)C
• SMILES (Isomeric): CC[C@@H](C[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C)C(=C)C(C)C
• InChI: InChI=1S/C35H58O2/c1-11-26(24(5)22(2)3)20-23(4)27-14-16-33(10)29-13-12-28-31(7,8)30(37-25(6)36)15-17-34(28)21-35(29,34)19-18-32(27,33)9/h22-23,26-30H,5,11-21H2,1-4,6-10H3/t23-,26+,27-,28?,29?,30+,32-,33+,34-,35+/m1/s1
• InChI Key: JCUQAHJLHYMFBZ-CXBNTFKFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₂
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.44368109 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 11.80
• Atomic LogP (AlogP): 9.62
• 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	+	1.0000	100.00%
Caco-2	-	0.6822	68.22%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5251	52.51%
OATP2B1 inhibitior	-	0.5649	56.49%
OATP1B1 inhibitior	+	0.7743	77.43%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8910	89.10%
P-glycoprotein inhibitior	+	0.6264	62.64%
P-glycoprotein substrate	-	0.5651	56.51%
CYP3A4 substrate	+	0.6638	66.38%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.7619	76.19%
CYP2C9 inhibition	-	0.7709	77.09%
CYP2C19 inhibition	+	0.6577	65.77%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.7947	79.47%
CYP2C8 inhibition	+	0.5287	52.87%
CYP inhibitory promiscuity	-	0.5453	54.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5522	55.22%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8828	88.28%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.6928	69.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3676	36.76%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.5546	55.46%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.7582	75.82%
Androgen receptor binding	+	0.7613	76.13%
Thyroid receptor binding	+	0.5928	59.28%
Glucocorticoid receptor binding	+	0.7628	76.28%
Aromatase binding	+	0.7145	71.45%
PPAR gamma	+	0.6879	68.79%
Honey bee toxicity	-	0.6069	60.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.75%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.63%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.36%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	88.47%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.27%	92.62%
CHEMBL3837	P07711	Cathepsin L	87.51%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.64%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.44%	95.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.73%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.83%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.83%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.76%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.51%	95.71%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.80%	82.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.68%	89.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.14%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.12%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.84%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.26%	95.89%
CHEMBL268	P43235	Cathepsin K	81.10%	96.85%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.92%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.07%	82.69%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 162880820
• LOTUS: LTS0101856
• wikiData: Q105125132