Sporulositol A

Details

• Internal ID: e4cc9ed9-6bf5-4912-ba75-23a44b5bcbdc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (2R,3R,4R,5R)-4-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]hexane-1,2,3,5,6-pentol
• InChI: InChI=1S/C21H38O6/c1-13-6-7-17-20(2,3)8-5-9-21(17,4)14(13)12-27-19(16(25)11-23)18(26)15(24)10-22/h15-19,22-26H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,21-/m1/s1
• InChI Key: JFVKCNLEGFIHNP-WDMXLXEJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₈O₆
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.26683893 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9289	92.89%
Caco-2	-	0.6172	61.72%
Blood Brain Barrier	+	0.7635	76.35%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6510	65.10%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.8378	83.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5858	58.58%
BSEP inhibitior	-	0.5096	50.96%
P-glycoprotein inhibitior	-	0.7394	73.94%
P-glycoprotein substrate	-	0.7579	75.79%
CYP3A4 substrate	+	0.6063	60.63%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.8256	82.56%
CYP2C9 inhibition	-	0.7688	76.88%
CYP2C19 inhibition	-	0.7853	78.53%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.8507	85.07%
CYP2C8 inhibition	+	0.4568	45.68%
CYP inhibitory promiscuity	-	0.8438	84.38%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7129	71.29%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9468	94.68%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5846	58.46%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7496	74.96%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6678	66.78%
Acute Oral Toxicity (c)	III	0.6469	64.69%
Estrogen receptor binding	+	0.6470	64.70%
Androgen receptor binding	+	0.5977	59.77%
Thyroid receptor binding	+	0.7013	70.13%
Glucocorticoid receptor binding	+	0.6648	66.48%
Aromatase binding	+	0.6198	61.98%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9643	96.43%

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	95.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.07%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.22%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.82%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682700
• LOTUS: LTS0244214
• wikiData: Q105127050