Canusesnol J

Details

• Internal ID: 2c8821c4-37e4-43d2-94a5-a05b2581d6fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one
• SMILES (Canonical): CC1CC(=O)C=C(C12CCC(C2)C(=C)CO)CO
• SMILES (Isomeric): C[C@@H]1CC(=O)C=C([C@@]12CC[C@@H](C2)C(=C)CO)CO
• InChI: InChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1
• InChI Key: FAZOKTVSMLHHMC-TYNCELHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 3
• 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	+	0.9830	98.30%
Caco-2	+	0.7034	70.34%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5901	59.01%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5088	50.88%
BSEP inhibitior	-	0.8602	86.02%
P-glycoprotein inhibitior	-	0.9437	94.37%
P-glycoprotein substrate	-	0.7854	78.54%
CYP3A4 substrate	+	0.5694	56.94%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.8818	88.18%
CYP2C9 inhibition	-	0.8779	87.79%
CYP2C19 inhibition	-	0.8468	84.68%
CYP2D6 inhibition	-	0.8984	89.84%
CYP1A2 inhibition	-	0.8267	82.67%
CYP2C8 inhibition	-	0.9092	90.92%
CYP inhibitory promiscuity	-	0.9119	91.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9023	90.23%
Carcinogenicity (trinary)	Non-required	0.5806	58.06%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.7256	72.56%
Skin irritation	-	0.6594	65.94%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6930	69.30%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5983	59.83%
skin sensitisation	-	0.6622	66.22%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6365	63.65%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5461	54.61%
Acute Oral Toxicity (c)	III	0.7729	77.29%
Estrogen receptor binding	-	0.7111	71.11%
Androgen receptor binding	-	0.5217	52.17%
Thyroid receptor binding	-	0.6318	63.18%
Glucocorticoid receptor binding	+	0.7248	72.48%
Aromatase binding	+	0.5603	56.03%
PPAR gamma	-	0.6431	64.31%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
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	96.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.30%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.42%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.30%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.24%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	82.84%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.78%	96.61%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.46%	86.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.99%	93.04%
CHEMBL217	P14416	Dopamine D2 receptor	80.94%	95.62%

Plants that contains it

• Ardisia sieboldii
• Capsicum annuum

Cross-Links

• PubChem: 11425225
• NPASS: NPC224156
• LOTUS: LTS0217067
• wikiData: Q105216984