Sporulositol B

Details

• Internal ID: 34ea7b45-ce2b-46ab-9cdf-ccc329ccad5b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (2R,3R,4R,5R)-4-[[(4S,4aS,8aS)-4-hydroxy-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/C21H38O7/c1-12-8-14(24)19-20(2,3)6-5-7-21(19,4)13(12)11-28-18(16(26)10-23)17(27)15(25)9-22/h14-19,22-27H,5-11H2,1-4H3/t14-,15+,16+,17+,18+,19-,21+/m0/s1
• InChI Key: JJHBCUGETPYSES-JJZMNIDLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₈O₇
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.26175355 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

• (2R,3R,4R,5R)-4-[[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]hexane-1,2,3,5,6-pentol
• (2R,3R,4R,5R)-4-(((4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy)hexane-1,2,3,5,6-pentol
• RefChem:185054
• CHEBI:206562

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9437	94.37%
Caco-2	-	0.6589	65.89%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7076	70.76%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.8114	81.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5858	58.58%
BSEP inhibitior	-	0.6301	63.01%
P-glycoprotein inhibitior	-	0.7575	75.75%
P-glycoprotein substrate	-	0.6278	62.78%
CYP3A4 substrate	+	0.6102	61.02%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.8906	89.06%
CYP2C9 inhibition	-	0.8049	80.49%
CYP2C19 inhibition	-	0.8181	81.81%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.8675	86.75%
CYP2C8 inhibition	-	0.6531	65.31%
CYP inhibitory promiscuity	-	0.9281	92.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7254	72.54%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9396	93.96%
Skin irritation	-	0.6694	66.94%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5660	56.60%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6716	67.16%
skin sensitisation	-	0.8173	81.73%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6028	60.28%
Acute Oral Toxicity (c)	III	0.6751	67.51%
Estrogen receptor binding	+	0.6742	67.42%
Androgen receptor binding	+	0.6111	61.11%
Thyroid receptor binding	+	0.7034	70.34%
Glucocorticoid receptor binding	+	0.6515	65.15%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.8706	87.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9579	95.79%

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	97.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.36%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.20%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.79%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.22%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.15%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682701
• LOTUS: LTS0138268
• wikiData: Q105129656