[4-Sulfooxy-2-[[1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]phenyl] hydrogen sulfate

Details

• Internal ID: df431228-1aed-4322-8411-baf2d12167cc
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
• IUPAC Name: [4-sulfooxy-2-[[1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]phenyl] hydrogen sulfate
• SMILES (Canonical): CC1CCC2C(=CCCC2(C)C)C1(C)CCC3(CCCC4C3=CCC(C4(C)CC5=C(C=CC(=C5)OS(=O)(=O)O)OS(=O)(=O)O)C)C
• SMILES (Isomeric): CC1CCC2C(=CCCC2(C)C)C1(C)CCC3(CCCC4C3=CCC(C4(C)CC5=C(C=CC(=C5)OS(=O)(=O)O)OS(=O)(=O)O)C)C
• InChI: InChI=1S/C36H54O8S2/c1-24-12-15-28-30(10-8-18-33(28,3)4)35(24,6)21-20-34(5)19-9-11-31-29(34)16-13-25(2)36(31,7)23-26-22-27(43-45(37,38)39)14-17-32(26)44-46(40,41)42/h10,14,16-17,22,24-25,28,31H,8-9,11-13,15,18-21,23H2,1-7H3,(H,37,38,39)(H,40,41,42)
• InChI Key: IDKFTCRFJYOYKG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₈S₂
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.32601102 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 8.95
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• [4-sulfooxy-2-[[1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]phenyl] hydrogen sulfate
• DTXSID20934732
• 2-({1,2,5-Trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)-1,4-phenylene bis(hydrogen sulfate)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	-	0.8066	80.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5357	53.57%
OATP2B1 inhibitior	+	0.5735	57.35%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9914	99.14%
P-glycoprotein inhibitior	+	0.8020	80.20%
P-glycoprotein substrate	+	0.5689	56.89%
CYP3A4 substrate	+	0.6979	69.79%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.7432	74.32%
CYP3A4 inhibition	-	0.8538	85.38%
CYP2C9 inhibition	-	0.7453	74.53%
CYP2C19 inhibition	-	0.6881	68.81%
CYP2D6 inhibition	-	0.8654	86.54%
CYP1A2 inhibition	-	0.7271	72.71%
CYP2C8 inhibition	+	0.7156	71.56%
CYP inhibitory promiscuity	+	0.6099	60.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6424	64.24%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9226	92.26%
Skin irritation	-	0.7412	74.12%
Skin corrosion	-	0.8545	85.45%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7460	74.60%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5209	52.09%
skin sensitisation	-	0.7468	74.68%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5827	58.27%
Acute Oral Toxicity (c)	III	0.6498	64.98%
Estrogen receptor binding	+	0.7617	76.17%
Androgen receptor binding	+	0.7284	72.84%
Thyroid receptor binding	+	0.5819	58.19%
Glucocorticoid receptor binding	+	0.8316	83.16%
Aromatase binding	+	0.7145	71.45%
PPAR gamma	+	0.6816	68.16%
Honey bee toxicity	-	0.8087	80.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
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	97.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.36%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.05%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	96.85%	83.82%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.97%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.64%	97.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	92.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.98%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.73%	95.89%
CHEMBL4208	P20618	Proteasome component C5	90.65%	90.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.89%	83.57%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.88%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.47%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.06%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.32%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.17%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.70%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.63%	82.69%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.40%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.41%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.71%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.42%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6450814
• LOTUS: LTS0121408
• wikiData: Q82910682