[(1S,3R,6S,8S,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: b47fd20e-3f18-402e-9410-106d67d40abe
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(1S,3R,6S,8S,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• InChI: InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)25-13-14-28(6)26-11-10-23-18-24(32-22(4)31)12-15-29(23)19-30(26,29)17-16-27(25,28)5/h20-21,23-26H,7-19H2,1-6H3/t21-,23+,24+,25-,26-,27-,28+,29-,30+/m1/s1
• InChI Key: ZCVLABVBCFAJAP-MRECPWMZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 8.18
• H-Bond Acceptor: 2
• 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	+	0.9966	99.66%
Caco-2	-	0.5621	56.21%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6678	66.78%
OATP2B1 inhibitior	-	0.5670	56.70%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9023	90.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7765	77.65%
P-glycoprotein inhibitior	-	0.4521	45.21%
P-glycoprotein substrate	-	0.5238	52.38%
CYP3A4 substrate	+	0.7003	70.03%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8437	84.37%
CYP3A4 inhibition	-	0.9145	91.45%
CYP2C9 inhibition	-	0.7615	76.15%
CYP2C19 inhibition	-	0.5588	55.88%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.8841	88.41%
CYP2C8 inhibition	-	0.6095	60.95%
CYP inhibitory promiscuity	-	0.8809	88.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6246	62.46%
Eye corrosion	-	0.9724	97.24%
Eye irritation	-	0.8511	85.11%
Skin irritation	-	0.5445	54.45%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7007	70.07%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6213	62.13%
skin sensitisation	+	0.5190	51.90%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7410	74.10%
Acute Oral Toxicity (c)	III	0.7949	79.49%
Estrogen receptor binding	+	0.8619	86.19%
Androgen receptor binding	+	0.7022	70.22%
Thyroid receptor binding	+	0.5486	54.86%
Glucocorticoid receptor binding	+	0.7471	74.71%
Aromatase binding	+	0.7141	71.41%
PPAR gamma	+	0.6086	60.86%
Honey bee toxicity	-	0.7806	78.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5593	55.93%
Fish aquatic toxicity	+	0.9898	98.98%

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	98.02%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.61%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.69%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.71%	85.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.33%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.17%	92.86%
CHEMBL340	P08684	Cytochrome P450 3A4	92.13%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.94%	82.69%
CHEMBL3837	P07711	Cathepsin L	91.84%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	91.10%	97.79%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.44%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.37%	97.29%
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.29%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	86.97%	98.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.86%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.83%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.38%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.00%	95.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.96%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	85.81%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.28%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	85.14%	100.00%
CHEMBL236	P41143	Delta opioid receptor	84.57%	99.35%
CHEMBL233	P35372	Mu opioid receptor	84.49%	97.93%
CHEMBL4302	P08183	P-glycoprotein 1	84.16%	92.98%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.92%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.86%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.83%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.20%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.02%	96.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.43%	96.77%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.34%	97.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.96%	95.27%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.69%	92.95%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.08%	96.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.43%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.29%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.10%	100.00%

Plants that contains it

• Cordyline indivisa

Cross-Links

• PubChem: 162958082
• LOTUS: LTS0147642
• wikiData: Q105371750