Donacinol A

Details

• Internal ID: 364344a8-8dc4-4966-9d99-5094ee7ed409
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4aS,8aS)-7-(hydroxymethyl)-4-methylidene-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalen-4a-ol
• InChI: InChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10,13-14,16-17H,3-7,9H2,1-2H3/t13-,14-,15-/m1/s1
• InChI Key: BSBQRGUFKPLISF-RBSFLKMASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7460	74.60%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5757	57.57%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9337	93.37%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6635	66.35%
BSEP inhibitior	-	0.9322	93.22%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.8304	83.04%
CYP3A4 substrate	-	0.5185	51.85%
CYP2C9 substrate	-	0.7534	75.34%
CYP2D6 substrate	-	0.7552	75.52%
CYP3A4 inhibition	-	0.8289	82.89%
CYP2C9 inhibition	-	0.8805	88.05%
CYP2C19 inhibition	-	0.7600	76.00%
CYP2D6 inhibition	-	0.8813	88.13%
CYP1A2 inhibition	-	0.8153	81.53%
CYP2C8 inhibition	-	0.9175	91.75%
CYP inhibitory promiscuity	-	0.6824	68.24%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6831	68.31%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.6871	68.71%
Skin irritation	-	0.7257	72.57%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5151	51.51%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.4929	49.29%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8586	85.86%
Acute Oral Toxicity (c)	III	0.8071	80.71%
Estrogen receptor binding	-	0.6185	61.85%
Androgen receptor binding	-	0.5344	53.44%
Thyroid receptor binding	-	0.5292	52.92%
Glucocorticoid receptor binding	+	0.6696	66.96%
Aromatase binding	-	0.6300	63.00%
PPAR gamma	-	0.7987	79.87%
Honey bee toxicity	-	0.9338	93.38%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9633	96.33%

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	97.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.69%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	85.71%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.86%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.69%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.33%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590904
• LOTUS: LTS0146424
• wikiData: Q104945156