Acaciicolinol J

Details

• Internal ID: eee72c7a-d1b3-4af4-b729-e513e6755311
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (6R)-4-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-9-en-2-one
• InChI: InChI=1S/C15H24O3/c1-10-12(17)8-13(18)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,10,13,16,18H,5-9H2,1-3H3/t10?,13?,15-/m0/s1
• InChI Key: IVAZEZHNXPTPQF-KHXKVGHRSA-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: 1.30
• 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	+	0.9946	99.46%
Caco-2	+	0.8122	81.22%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8293	82.93%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5115	51.15%
BSEP inhibitior	-	0.7314	73.14%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.7725	77.25%
CYP3A4 substrate	+	0.5469	54.69%
CYP2C9 substrate	-	0.8274	82.74%
CYP2D6 substrate	-	0.8074	80.74%
CYP3A4 inhibition	-	0.8581	85.81%
CYP2C9 inhibition	-	0.7595	75.95%
CYP2C19 inhibition	-	0.7806	78.06%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.8692	86.92%
CYP2C8 inhibition	-	0.8925	89.25%
CYP inhibitory promiscuity	-	0.8801	88.01%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.6501	65.01%
Skin corrosion	-	0.9743	97.43%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6178	61.78%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6348	63.48%
skin sensitisation	-	0.6641	66.41%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6407	64.07%
Acute Oral Toxicity (c)	III	0.7322	73.22%
Estrogen receptor binding	-	0.5509	55.09%
Androgen receptor binding	+	0.5374	53.74%
Thyroid receptor binding	-	0.6641	66.41%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5370	53.70%
PPAR gamma	+	0.6244	62.44%
Honey bee toxicity	-	0.9158	91.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9516	95.16%

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	98.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	88.45%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.20%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.32%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590769
• LOTUS: LTS0131713
• wikiData: Q105120958