Canusesnol G

Details

• Internal ID: a1726cca-5c83-44a2-b89d-07b67e55a47a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-[(2R,7R,8S,8aR)-7-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
• SMILES (Canonical): CC1C(CCC2=CCC(CC12C)C(C)(CO)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](CCC2=CC[C@H](C[C@]12C)C(C)(CO)O)O
• InChI: InChI=1S/C15H26O3/c1-10-13(17)7-6-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h4,10,12-13,16-18H,5-9H2,1-3H3/t10-,12-,13-,14-,15?/m1/s1
• InChI Key: NNTOBXLJHWUJOK-RKHBJWJHSA-N
• Popularity: 0 references 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): 60.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8119	81.19%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7258	72.58%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5833	58.33%
BSEP inhibitior	-	0.7626	76.26%
P-glycoprotein inhibitior	-	0.9547	95.47%
P-glycoprotein substrate	-	0.7096	70.96%
CYP3A4 substrate	+	0.5823	58.23%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.6987	69.87%
CYP2C9 inhibition	-	0.8701	87.01%
CYP2C19 inhibition	-	0.8275	82.75%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.8913	89.13%
CYP2C8 inhibition	-	0.7016	70.16%
CYP inhibitory promiscuity	-	0.8861	88.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6834	68.34%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9506	95.06%
Skin irritation	-	0.5795	57.95%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5819	58.19%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5302	53.02%
skin sensitisation	-	0.7986	79.86%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7342	73.42%
Acute Oral Toxicity (c)	III	0.6436	64.36%
Estrogen receptor binding	-	0.6466	64.66%
Androgen receptor binding	-	0.6500	65.00%
Thyroid receptor binding	+	0.6734	67.34%
Glucocorticoid receptor binding	+	0.6927	69.27%
Aromatase binding	+	0.6343	63.43%
PPAR gamma	-	0.8538	85.38%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9623	96.23%

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	98.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.57%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.40%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.09%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.27%	93.99%
CHEMBL1871	P10275	Androgen Receptor	84.00%	96.43%
CHEMBL2996	Q05655	Protein kinase C delta	82.41%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.49%	94.75%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 11425333
• NPASS: NPC120858