(2,3,4,5,6-Pentahydroxycyclohexyl) 2-phenylpropanoate

Details

• Internal ID: 23b17fba-89ac-487e-8e79-340e2532f394
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (2,3,4,5,6-pentahydroxycyclohexyl) 2-phenylpropanoate
• SMILES (Canonical): CC(C1=CC=CC=C1)C(=O)OC2C(C(C(C(C2O)O)O)O)O
• SMILES (Isomeric): CC(C1=CC=CC=C1)C(=O)OC2C(C(C(C(C2O)O)O)O)O
• InChI: InChI=1S/C15H20O7/c1-7(8-5-3-2-4-6-8)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h2-7,9-14,16-20H,1H3
• InChI Key: JHQYPWGGGIXTFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₇
• Molecular Weight: 312.31 g/mol
• Exact Mass: 312.12090297 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -1.48
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8482	84.82%
Caco-2	-	0.8572	85.72%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8301	83.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9774	97.74%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.9721	97.21%
CYP3A4 substrate	-	0.6316	63.16%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.7791	77.91%
CYP2C19 inhibition	-	0.9361	93.61%
CYP2D6 inhibition	-	0.9592	95.92%
CYP1A2 inhibition	-	0.7361	73.61%
CYP2C8 inhibition	-	0.9798	97.98%
CYP inhibitory promiscuity	-	0.7915	79.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7834	78.34%
Carcinogenicity (trinary)	Non-required	0.6828	68.28%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.5620	56.20%
Skin corrosion	-	0.8715	87.15%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7552	75.52%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6970	69.70%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.8041	80.41%
Acute Oral Toxicity (c)	III	0.7272	72.72%
Estrogen receptor binding	-	0.6350	63.50%
Androgen receptor binding	-	0.6849	68.49%
Thyroid receptor binding	+	0.5172	51.72%
Glucocorticoid receptor binding	-	0.5281	52.81%
Aromatase binding	-	0.5920	59.20%
PPAR gamma	-	0.6698	66.98%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9309	93.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.33%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.05%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.60%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	90.14%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.71%	94.23%
CHEMBL5028	O14672	ADAM10	83.20%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.28%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.19%	93.56%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 163005763
• LOTUS: LTS0105738
• wikiData: Q105128179