Diaporol G

Details

• Internal ID: a0d88f62-39db-4ce8-84b5-16f0b0b39842
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4aS,7R,8aR)-7-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C15H24O3/c1-9-10(8-16)15(4)6-5-13(18)14(2,3)12(15)7-11(9)17/h12-13,16,18H,5-8H2,1-4H3/t12-,13+,15+/m0/s1
• InChI Key: FOOYQPJKUXSWJV-GZBFAFLISA-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: 1.20
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7499	74.99%
Blood Brain Barrier	+	0.5635	56.35%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8307	83.07%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6510	65.10%
BSEP inhibitior	-	0.8063	80.63%
P-glycoprotein inhibitior	-	0.9375	93.75%
P-glycoprotein substrate	-	0.9146	91.46%
CYP3A4 substrate	+	0.5484	54.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.6318	63.18%
CYP2C9 inhibition	-	0.8208	82.08%
CYP2C19 inhibition	-	0.9032	90.32%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	-	0.8919	89.19%
CYP2C8 inhibition	-	0.9393	93.93%
CYP inhibitory promiscuity	-	0.7797	77.97%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6500	65.00%
Eye corrosion	-	0.9934	99.34%
Eye irritation	+	0.6498	64.98%
Skin irritation	-	0.6205	62.05%
Skin corrosion	-	0.9758	97.58%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6273	62.73%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7013	70.13%
skin sensitisation	-	0.6476	64.76%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6602	66.02%
Acute Oral Toxicity (c)	III	0.8033	80.33%
Estrogen receptor binding	-	0.7031	70.31%
Androgen receptor binding	-	0.5907	59.07%
Thyroid receptor binding	-	0.5212	52.12%
Glucocorticoid receptor binding	+	0.5701	57.01%
Aromatase binding	-	0.6798	67.98%
PPAR gamma	-	0.5795	57.95%
Honey bee toxicity	-	0.8719	87.19%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9817	98.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.28%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.59%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	84.48%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.42%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71618920
• LOTUS: LTS0261172
• wikiData: Q77490545