(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: 4caf6ece-03b2-485c-84c5-28502b5edc5e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• InChI: InChI=1S/C31H52O2/c1-20(9-10-21(2)27(5,6)33)22-13-15-29(8)24-12-11-23-26(3,4)25(32)14-16-30(23)19-31(24,30)18-17-28(22,29)7/h20,22-25,32-33H,2,9-19H2,1,3-8H3/t20-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1
• InChI Key: WXYNTJQRYPFIJD-CHIINMNOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 7.53
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5291	52.91%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4630	46.30%
OATP2B1 inhibitior	-	0.5744	57.44%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9086	90.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7737	77.37%
P-glycoprotein inhibitior	-	0.5912	59.12%
P-glycoprotein substrate	-	0.6662	66.62%
CYP3A4 substrate	+	0.6630	66.30%
CYP2C9 substrate	+	0.5858	58.58%
CYP2D6 substrate	-	0.7285	72.85%
CYP3A4 inhibition	-	0.8029	80.29%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	-	0.7380	73.80%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.7885	78.85%
CYP2C8 inhibition	-	0.6419	64.19%
CYP inhibitory promiscuity	-	0.5608	56.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6392	63.92%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9148	91.48%
Skin irritation	-	0.5346	53.46%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3629	36.29%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6843	68.43%
skin sensitisation	+	0.4818	48.18%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7903	79.03%
Acute Oral Toxicity (c)	III	0.4308	43.08%
Estrogen receptor binding	+	0.7963	79.63%
Androgen receptor binding	+	0.7746	77.46%
Thyroid receptor binding	+	0.6565	65.65%
Glucocorticoid receptor binding	+	0.7485	74.85%
Aromatase binding	+	0.7104	71.04%
PPAR gamma	+	0.5433	54.33%
Honey bee toxicity	-	0.6767	67.67%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	99.68%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.69%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL233	P35372	Mu opioid receptor	91.29%	97.93%
CHEMBL240	Q12809	HERG	90.10%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	88.48%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	87.80%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.66%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.21%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.89%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	85.88%	97.64%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.79%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.46%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.30%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.07%	92.86%
CHEMBL3837	P07711	Cathepsin L	84.64%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.40%	89.34%
CHEMBL238	Q01959	Dopamine transporter	84.30%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.13%	93.56%
CHEMBL1741186	P51449	Nuclear receptor ROR-gamma	84.01%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.91%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.86%	95.50%
CHEMBL3045	P05771	Protein kinase C beta	83.24%	97.63%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.18%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.13%	97.14%
CHEMBL1977	P11473	Vitamin D receptor	82.79%	99.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.45%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.02%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.67%	90.24%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.23%	95.34%
CHEMBL236	P41143	Delta opioid receptor	81.03%	99.35%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.71%	96.90%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.57%	99.18%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.29%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.23%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.09%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.02%	94.78%

Plants that contains it

• Euphorbia fischeriana

Cross-Links

• PubChem: 101226806
• LOTUS: LTS0106715
• wikiData: Q105321973