Diaporol D

Details

• Internal ID: 7511d0da-773b-485f-a4dd-a0643db755d6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1(CC(=O)CC2(C1CCC(C2CO)(C)O)C)C
• SMILES (Isomeric): C[C@]1(CC[C@@H]2[C@@]([C@H]1CO)(CC(=O)CC2(C)C)C)O
• InChI: InChI=1S/C15H26O3/c1-13(2)7-10(17)8-14(3)11(13)5-6-15(4,18)12(14)9-16/h11-12,16,18H,5-9H2,1-4H3/t11-,12+,14-,15+/m0/s1
• InChI Key: WNWZLODAMGFTNM-MYZSUADSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2152460

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.8315	83.15%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7507	75.07%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9099	90.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5036	50.36%
BSEP inhibitior	-	0.8198	81.98%
P-glycoprotein inhibitior	-	0.9244	92.44%
P-glycoprotein substrate	-	0.9381	93.81%
CYP3A4 substrate	+	0.5695	56.95%
CYP2C9 substrate	-	0.8472	84.72%
CYP2D6 substrate	-	0.8137	81.37%
CYP3A4 inhibition	-	0.8112	81.12%
CYP2C9 inhibition	-	0.6058	60.58%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.7188	71.88%
CYP2C8 inhibition	-	0.9212	92.12%
CYP inhibitory promiscuity	-	0.9174	91.74%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6998	69.98%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.6035	60.35%
Skin irritation	-	0.6577	65.77%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4890	48.90%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6606	66.06%
skin sensitisation	-	0.7907	79.07%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7266	72.66%
Acute Oral Toxicity (c)	III	0.7580	75.80%
Estrogen receptor binding	+	0.5767	57.67%
Androgen receptor binding	-	0.7084	70.84%
Thyroid receptor binding	-	0.5101	51.01%
Glucocorticoid receptor binding	-	0.5862	58.62%
Aromatase binding	-	0.7307	73.07%
PPAR gamma	-	0.8022	80.22%
Honey bee toxicity	-	0.9534	95.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9234	92.34%

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	95.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.24%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.74%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.13%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.08%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.92%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15098673
• LOTUS: LTS0054234
• wikiData: Q105309351