Diaporol E

Details

• Internal ID: a71584f8-04ea-4410-86bc-7b4849ba25ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (2R,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
• InChI: InChI=1S/C15H26O2/c1-10-11(9-16)15(4)7-5-6-14(2,3)13(15)8-12(10)17/h12-13,16-17H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
• InChI Key: SVWKODBBWFMLHM-VNHYZAJKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2152461

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.7870	78.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4893	48.93%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9154	91.54%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6135	61.35%
BSEP inhibitior	-	0.7781	77.81%
P-glycoprotein inhibitior	-	0.9316	93.16%
P-glycoprotein substrate	-	0.8931	89.31%
CYP3A4 substrate	+	0.5154	51.54%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.7469	74.69%
CYP2C9 inhibition	-	0.9017	90.17%
CYP2C19 inhibition	-	0.8464	84.64%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.8357	83.57%
CYP2C8 inhibition	-	0.7296	72.96%
CYP inhibitory promiscuity	-	0.6498	64.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6636	66.36%
Eye corrosion	-	0.9877	98.77%
Eye irritation	+	0.8358	83.58%
Skin irritation	-	0.5984	59.84%
Skin corrosion	-	0.9709	97.09%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4728	47.28%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	+	0.4722	47.22%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7503	75.03%
Acute Oral Toxicity (c)	III	0.8699	86.99%
Estrogen receptor binding	-	0.6719	67.19%
Androgen receptor binding	-	0.6867	68.67%
Thyroid receptor binding	-	0.6183	61.83%
Glucocorticoid receptor binding	-	0.5830	58.30%
Aromatase binding	-	0.6307	63.07%
PPAR gamma	-	0.7550	75.50%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9548	95.48%

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	94.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.23%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.38%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	87.00%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.06%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.21%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	82.15%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.75%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.50%	94.75%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.83%	97.50%
CHEMBL2581	P07339	Cathepsin D	80.76%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71454807
• LOTUS: LTS0251713
• wikiData: Q105262498