[(1S,3R,6S,7R,8R,11S,12S,15R,16R)-15-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate

Details

• Internal ID: 88832394-f208-4772-bf46-14e09e79bb99
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,7R,8R,11S,12S,15R,16R)-15-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate
• InChI: InChI=1S/C30H52O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h19-25,31H,7-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,21+,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
• InChI Key: RFWHVAYSAVHGRZ-UBMCIHALSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₉S₂
• Molecular Weight: 620.90 g/mol
• Exact Mass: 620.30527558 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.85
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	-	0.8188	81.88%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4724	47.24%
OATP2B1 inhibitior	-	0.5582	55.82%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6183	61.83%
P-glycoprotein inhibitior	+	0.6816	68.16%
P-glycoprotein substrate	+	0.5382	53.82%
CYP3A4 substrate	+	0.6763	67.63%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7544	75.44%
CYP3A4 inhibition	-	0.9062	90.62%
CYP2C9 inhibition	-	0.8032	80.32%
CYP2C19 inhibition	-	0.7501	75.01%
CYP2D6 inhibition	-	0.8947	89.47%
CYP1A2 inhibition	-	0.7644	76.44%
CYP2C8 inhibition	+	0.4691	46.91%
CYP inhibitory promiscuity	-	0.8198	81.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5161	51.61%
Carcinogenicity (trinary)	Non-required	0.6357	63.57%
Eye corrosion	-	0.9473	94.73%
Eye irritation	-	0.9053	90.53%
Skin irritation	-	0.7582	75.82%
Skin corrosion	-	0.8037	80.37%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3782	37.82%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8167	81.67%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7859	78.59%
Acute Oral Toxicity (c)	III	0.6030	60.30%
Estrogen receptor binding	+	0.6891	68.91%
Androgen receptor binding	+	0.7808	78.08%
Thyroid receptor binding	-	0.5519	55.19%
Glucocorticoid receptor binding	+	0.6901	69.01%
Aromatase binding	+	0.6780	67.80%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.6508	65.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9938	99.38%

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	98.33%	97.25%
CHEMBL284	P27487	Dipeptidyl peptidase IV	96.97%	95.69%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.20%	90.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.69%	96.38%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.63%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.77%	98.75%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.43%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.10%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.81%	96.95%
CHEMBL268	P43235	Cathepsin K	87.79%	96.85%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.61%	85.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.91%	93.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.38%	91.03%
CHEMBL4302	P08183	P-glycoprotein 1	85.31%	92.98%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.44%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.89%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.89%	92.86%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.47%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.90%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.66%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.34%	94.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.01%	99.18%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.98%	82.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.22%	96.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.96%	94.66%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.78%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25058094
• LOTUS: LTS0204000
• wikiData: Q105235685