Donacinol C

Details

• Internal ID: e70febc4-6504-4850-b1af-aaeb1ae321d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(8R,8aS)-5-(hydroxymethyl)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methanol
• InChI: InChI=1S/C15H24O2/c1-10(2)13-6-4-12(9-17)14-5-3-11(8-16)7-15(13)14/h7,10,13,15-17H,3-6,8-9H2,1-2H3/t13-,15-/m1/s1
• InChI Key: CZLSMUFSIVAINC-UKRRQHHQSA-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: 1.30
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8270	82.70%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4905	49.05%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9065	90.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6593	65.93%
BSEP inhibitior	-	0.9254	92.54%
P-glycoprotein inhibitior	-	0.9296	92.96%
P-glycoprotein substrate	-	0.8019	80.19%
CYP3A4 substrate	-	0.5972	59.72%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7119	71.19%
CYP3A4 inhibition	-	0.9057	90.57%
CYP2C9 inhibition	-	0.6666	66.66%
CYP2C19 inhibition	-	0.6645	66.45%
CYP2D6 inhibition	-	0.8245	82.45%
CYP1A2 inhibition	-	0.6808	68.08%
CYP2C8 inhibition	-	0.9465	94.65%
CYP inhibitory promiscuity	-	0.6449	64.49%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6400	64.00%
Eye corrosion	-	0.9184	91.84%
Eye irritation	+	0.5866	58.66%
Skin irritation	-	0.8426	84.26%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6466	64.66%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6149	61.49%
skin sensitisation	+	0.6616	66.16%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7664	76.64%
Acute Oral Toxicity (c)	III	0.5826	58.26%
Estrogen receptor binding	-	0.7162	71.62%
Androgen receptor binding	-	0.5240	52.40%
Thyroid receptor binding	-	0.5809	58.09%
Glucocorticoid receptor binding	-	0.5332	53.32%
Aromatase binding	-	0.7830	78.30%
PPAR gamma	-	0.7783	77.83%
Honey bee toxicity	-	0.9540	95.40%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9790	97.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.31%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.29%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	86.36%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.09%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.98%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.83%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590906
• LOTUS: LTS0042722
• wikiData: Q104972878