Seco-sporulositol

Details

• Internal ID: 786360b4-466a-48b8-9f5c-02b8dc718b6a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (2R,3R,4R,5R)-4-[[3,6-dimethyl-2-(4-methylpent-3-enyl)phenyl]methoxy]hexane-1,2,3,5,6-pentol
• InChI: InChI=1S/C21H34O6/c1-13(2)6-5-7-16-14(3)8-9-15(4)17(16)12-27-21(19(25)11-23)20(26)18(24)10-22/h6,8-9,18-26H,5,7,10-12H2,1-4H3/t18-,19-,20-,21-/m1/s1
• InChI Key: PSDUIZXSMTVVFX-XRXFAXGQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₆
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.23553880 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

• (2R,3R,4R,5R)-4-[[3,6-dimethyl-2-(4-methylpent-3-enyl)phenyl]methoxy]hexane-1,2,3,5,6-pentol
• (2R,3R,4R,5R)-4-((3,6-dimethyl-2-(4-methylpent-3-enyl)phenyl)methoxy)hexane-1,2,3,5,6-pentol
• RefChem:182160
• CHEBI:206589

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8933	89.33%
Caco-2	-	0.6709	67.09%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8620	86.20%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5317	53.17%
BSEP inhibitior	+	0.7126	71.26%
P-glycoprotein inhibitior	-	0.7389	73.89%
P-glycoprotein substrate	-	0.8012	80.12%
CYP3A4 substrate	-	0.5107	51.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7001	70.01%
CYP3A4 inhibition	-	0.7030	70.30%
CYP2C9 inhibition	-	0.7209	72.09%
CYP2C19 inhibition	-	0.7249	72.49%
CYP2D6 inhibition	-	0.8337	83.37%
CYP1A2 inhibition	-	0.6322	63.22%
CYP2C8 inhibition	-	0.7510	75.10%
CYP inhibitory promiscuity	-	0.8378	83.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7170	71.70%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9779	97.79%
Skin irritation	-	0.7818	78.18%
Skin corrosion	-	0.9731	97.31%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7964	79.64%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7842	78.42%
skin sensitisation	-	0.5839	58.39%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6262	62.62%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7307	73.07%
Acute Oral Toxicity (c)	III	0.6194	61.94%
Estrogen receptor binding	+	0.6456	64.56%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5990	59.90%
PPAR gamma	+	0.6074	60.74%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9535	95.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.24%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.47%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.44%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.08%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.97%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.07%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682705
• LOTUS: LTS0024811
• wikiData: Q105214129