Diaporol H

Details

• Internal ID: 2933cb43-799a-44e2-afb2-067d8b150d48
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C15H24O3/c1-10-11(8-16)15(3)6-4-5-14(2,9-17)13(15)7-12(10)18/h13,16-17H,4-9H2,1-3H3/t13-,14-,15+/m0/s1
• InChI Key: PHZGKUZKHJILNS-SOUVJXGZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL2152464

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8868	88.68%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8135	81.35%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.8208	82.08%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6450	64.50%
BSEP inhibitior	-	0.6904	69.04%
P-glycoprotein inhibitior	-	0.9301	93.01%
P-glycoprotein substrate	-	0.8783	87.83%
CYP3A4 substrate	+	0.5263	52.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.6335	63.35%
CYP2C9 inhibition	-	0.8469	84.69%
CYP2C19 inhibition	-	0.8536	85.36%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.8514	85.14%
CYP2C8 inhibition	-	0.8917	89.17%
CYP inhibitory promiscuity	-	0.8202	82.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.6963	69.63%
Skin irritation	-	0.6961	69.61%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6467	64.67%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5940	59.40%
skin sensitisation	-	0.7621	76.21%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6880	68.80%
Acute Oral Toxicity (c)	III	0.7038	70.38%
Estrogen receptor binding	-	0.8098	80.98%
Androgen receptor binding	-	0.5068	50.68%
Thyroid receptor binding	-	0.6080	60.80%
Glucocorticoid receptor binding	-	0.6372	63.72%
Aromatase binding	-	0.5826	58.26%
PPAR gamma	-	0.6218	62.18%
Honey bee toxicity	-	0.8641	86.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.62%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	90.83%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.28%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.63%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.66%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.28%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71460287
• LOTUS: LTS0135829
• wikiData: Q77502788