(+)-talo-Quercitol

Details

• Internal ID: a6a3bacd-1cf3-4b72-ad1b-6f34ea6b9374
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1S,2S,4S,5S)-cyclohexane-1,2,3,4,5-pentol
• SMILES (Canonical): C1C(C(C(C(C1O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H](C([C@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5-/m0/s1
• InChI Key: IMPKVMRTXBRHRB-FCAWWPLPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₅
• Molecular Weight: 164.16 g/mol
• Exact Mass: 164.06847348 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -2.81
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

• (1S,2S,4S,5S)-Cyclohexane-1,2,3,4,5-pentol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5782	57.82%
Caco-2	-	0.9425	94.25%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6412	64.12%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9816	98.16%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9818	98.18%
P-glycoprotein inhibitior	-	0.9805	98.05%
P-glycoprotein substrate	-	0.9808	98.08%
CYP3A4 substrate	-	0.7445	74.45%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.6976	69.76%
CYP3A4 inhibition	-	0.9272	92.72%
CYP2C9 inhibition	-	0.9613	96.13%
CYP2C19 inhibition	-	0.9627	96.27%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	-	0.9369	93.69%
CYP2C8 inhibition	-	0.9934	99.34%
CYP inhibitory promiscuity	-	0.9738	97.38%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6276	62.76%
Eye corrosion	-	0.9331	93.31%
Eye irritation	-	0.8320	83.20%
Skin irritation	+	0.5763	57.63%
Skin corrosion	-	0.7038	70.38%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5844	58.44%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.5773	57.73%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6598	65.98%
Acute Oral Toxicity (c)	III	0.7109	71.09%
Estrogen receptor binding	-	0.9024	90.24%
Androgen receptor binding	-	0.7899	78.99%
Thyroid receptor binding	-	0.6888	68.88%
Glucocorticoid receptor binding	-	0.7863	78.63%
Aromatase binding	-	0.8642	86.42%
PPAR gamma	-	0.8819	88.19%
Honey bee toxicity	-	0.7196	71.96%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.7904	79.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	85.12%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	84.61%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.65%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	80.64%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.32%	97.25%

Plants that contains it

• Achillea millefolium

Cross-Links

• PubChem: 11829768
• NPASS: NPC99453