4Beta,5alpha-dihydroxycubenol

Details

• Internal ID: b3efe285-d1ac-4fc5-8149-b896c4956592
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalene-1,2,4a-triol
• InChI: InChI=1S/C15H28O3/c1-9(2)11-6-5-10(3)15(18)8-7-14(4,17)13(16)12(11)15/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1
• InChI Key: NYZINEQQHFXDCC-BYGOPZEFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	-	0.5249	52.49%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5963	59.63%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9048	90.48%
P-glycoprotein inhibitior	-	0.9361	93.61%
P-glycoprotein substrate	-	0.8179	81.79%
CYP3A4 substrate	-	0.5141	51.41%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7068	70.68%
CYP3A4 inhibition	-	0.8877	88.77%
CYP2C9 inhibition	-	0.7969	79.69%
CYP2C19 inhibition	-	0.7789	77.89%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	-	0.7288	72.88%
CYP2C8 inhibition	-	0.9449	94.49%
CYP inhibitory promiscuity	-	0.9648	96.48%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.5221	52.21%
Skin irritation	+	0.5182	51.82%
Skin corrosion	-	0.8980	89.80%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6415	64.15%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5416	54.16%
skin sensitisation	-	0.6576	65.76%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6771	67.71%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	-	0.6305	63.05%
Androgen receptor binding	-	0.5312	53.12%
Thyroid receptor binding	+	0.5717	57.17%
Glucocorticoid receptor binding	-	0.5194	51.94%
Aromatase binding	-	0.6402	64.02%
PPAR gamma	-	0.8017	80.17%
Honey bee toxicity	-	0.9158	91.58%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9378	93.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.36%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.31%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	86.83%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.13%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.45%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21625886
• LOTUS: LTS0012877
• wikiData: Q105187784