[12-hydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

Details

• Internal ID: d04c6a91-2c8e-47ea-befa-96ba49472fa5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [12-hydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
• InChI: InChI=1S/C44H76O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(46)47-36-28-29-43(6)35(30-36)24-25-37-39-27-26-38(34(5)23-22-33(4)32(2)3)44(39,7)41(45)31-40(37)43/h24,32,34,36-41,45H,4,8-23,25-31H2,1-3,5-7H3
• InChI Key: UMOBIWXCYMHMHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₆O₃
• Molecular Weight: 653.10 g/mol
• Exact Mass: 652.57944628 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 15.20
• Atomic LogP (AlogP): 12.56
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	-	0.8209	82.09%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6868	68.68%
OATP2B1 inhibitior	-	0.5607	56.07%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9611	96.11%
P-glycoprotein inhibitior	+	0.7335	73.35%
P-glycoprotein substrate	+	0.6945	69.45%
CYP3A4 substrate	+	0.7281	72.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.6628	66.28%
CYP2C9 inhibition	-	0.8213	82.13%
CYP2C19 inhibition	-	0.7114	71.14%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.9057	90.57%
CYP2C8 inhibition	+	0.7179	71.79%
CYP inhibitory promiscuity	-	0.6634	66.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.8977	89.77%
Skin irritation	+	0.6598	65.98%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.7841	78.41%
Human Ether-a-go-go-Related Gene inhibition	-	0.3967	39.67%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5143	51.43%
skin sensitisation	-	0.6292	62.92%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6531	65.31%
Acute Oral Toxicity (c)	III	0.7574	75.74%
Estrogen receptor binding	+	0.7972	79.72%
Androgen receptor binding	+	0.6912	69.12%
Thyroid receptor binding	-	0.6212	62.12%
Glucocorticoid receptor binding	+	0.5604	56.04%
Aromatase binding	+	0.5346	53.46%
PPAR gamma	+	0.6080	60.80%
Honey bee toxicity	-	0.7699	76.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7338	73.38%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.11%	97.25%
CHEMBL240	Q12809	HERG	98.09%	89.76%
CHEMBL2581	P07339	Cathepsin D	98.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.30%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.63%	85.94%
CHEMBL2996	Q05655	Protein kinase C delta	94.49%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.98%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.94%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.08%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	92.54%	98.03%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.44%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.25%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	91.54%	92.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.62%	94.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.40%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.96%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.47%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.96%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.65%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.45%	97.29%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.40%	94.23%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.26%	94.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.23%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.57%	92.62%
CHEMBL325	Q13547	Histone deacetylase 1	85.98%	95.92%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.44%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	85.25%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.89%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.83%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.60%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.25%	82.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.22%	95.93%
CHEMBL1871	P10275	Androgen Receptor	82.82%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.60%	95.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.35%	91.81%
CHEMBL238	Q01959	Dopamine transporter	80.89%	95.88%

Plants that contains it

• Trichilia lepidota

Cross-Links

• PubChem: 163091045
• LOTUS: LTS0201494
• wikiData: Q104198380