(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2,3-dimethylheptan-2-ol

Details

• Internal ID: 188c58e2-0d8b-403b-9d0c-49f5d0187fd3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2,3-dimethylheptan-2-ol
• InChI: InChI=1S/C32H56O2/c1-21(10-11-22(2)28(5,6)33)23-14-16-30(8)25-13-12-24-27(3,4)26(34-9)15-17-31(24)20-32(25,31)19-18-29(23,30)7/h21-26,33H,10-20H2,1-9H3/t21-,22+,23-,24+,25+,26+,29-,30+,31-,32+/m1/s1
• InChI Key: YPJRQXJFROEIKW-MSVULGGDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₆O₂
• Molecular Weight: 472.80 g/mol
• Exact Mass: 472.42803102 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 9.40
• Atomic LogP (AlogP): 8.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.5649	56.49%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6759	67.59%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.8564	85.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5757	57.57%
P-glycoprotein inhibitior	-	0.5514	55.14%
P-glycoprotein substrate	-	0.6353	63.53%
CYP3A4 substrate	+	0.6566	65.66%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7316	73.16%
CYP3A4 inhibition	-	0.8167	81.67%
CYP2C9 inhibition	+	0.5117	51.17%
CYP2C19 inhibition	-	0.6401	64.01%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.6067	60.67%
CYP2C8 inhibition	-	0.5646	56.46%
CYP inhibitory promiscuity	-	0.8167	81.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8620	86.20%
Carcinogenicity (trinary)	Non-required	0.6706	67.06%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.6041	60.41%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.7228	72.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6951	69.51%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6267	62.67%
skin sensitisation	-	0.6403	64.03%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7759	77.59%
Acute Oral Toxicity (c)	III	0.6795	67.95%
Estrogen receptor binding	+	0.7779	77.79%
Androgen receptor binding	+	0.7484	74.84%
Thyroid receptor binding	+	0.6081	60.81%
Glucocorticoid receptor binding	+	0.7160	71.60%
Aromatase binding	+	0.6916	69.16%
PPAR gamma	+	0.5296	52.96%
Honey bee toxicity	-	0.6790	67.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9438	94.38%

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	99.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL240	Q12809	HERG	94.98%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.91%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.58%	94.45%
CHEMBL233	P35372	Mu opioid receptor	90.99%	97.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.19%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.21%	94.78%
CHEMBL2996	Q05655	Protein kinase C delta	89.00%	97.79%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.76%	92.88%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.81%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.59%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.90%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.90%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.78%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.54%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.42%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.91%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.74%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.06%	97.29%
CHEMBL3837	P07711	Cathepsin L	81.77%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	80.53%	94.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.30%	97.47%

Plants that contains it

• Amentotaxus formosana

Cross-Links

• PubChem: 162987897
• LOTUS: LTS0274723
• wikiData: Q105351708