2-[1-Hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butan-2-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: bd50fa90-4c83-4244-85a2-50a8b59317f1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[1-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butan-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CC(CC(C1CCC(CO)OC2C(C(C(CO2)O)O)O)(C)C)O
• SMILES (Isomeric): CC1CC(CC(C1CCC(CO)OC2C(C(C(CO2)O)O)O)(C)C)O
• InChI: InChI=1S/C18H34O7/c1-10-6-11(20)7-18(2,3)13(10)5-4-12(8-19)25-17-16(23)15(22)14(21)9-24-17/h10-17,19-23H,4-9H2,1-3H3
• InChI Key: FSMSNKQMSSKYBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₇
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.23045342 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6898	68.98%
Caco-2	-	0.7282	72.82%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8025	80.25%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9172	91.72%
OATP1B3 inhibitior	+	0.8638	86.38%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9340	93.40%
P-glycoprotein inhibitior	-	0.8768	87.68%
P-glycoprotein substrate	-	0.5870	58.70%
CYP3A4 substrate	+	0.6538	65.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8379	83.79%
CYP3A4 inhibition	-	0.8938	89.38%
CYP2C9 inhibition	-	0.8410	84.10%
CYP2C19 inhibition	-	0.8834	88.34%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.9158	91.58%
CYP2C8 inhibition	-	0.7548	75.48%
CYP inhibitory promiscuity	-	0.9729	97.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7163	71.63%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.7828	78.28%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	+	0.6344	63.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.4799	47.99%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6929	69.29%
skin sensitisation	-	0.8939	89.39%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8287	82.87%
Acute Oral Toxicity (c)	III	0.5498	54.98%
Estrogen receptor binding	-	0.6147	61.47%
Androgen receptor binding	-	0.6276	62.76%
Thyroid receptor binding	+	0.7001	70.01%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6209	62.09%
PPAR gamma	-	0.5112	51.12%
Honey bee toxicity	-	0.6845	68.45%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7574	75.74%

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	97.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.06%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.21%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	85.48%	97.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.95%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.07%	96.47%
CHEMBL2581	P07339	Cathepsin D	82.41%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.02%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	81.38%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	81.33%	83.82%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.04%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.94%	96.77%

Plants that contains it

• Distimake guerichii
• Sedum sarmentosum

Cross-Links

• PubChem: 74065293
• LOTUS: LTS0167821
• wikiData: Q105025107