(+)-Longicamphenylone

Details

• Internal ID: 9c2bcb51-83e4-48f5-9b1d-17a0b5cd7986
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: 3,3,7-trimethyltricyclo[5.4.0.02,9]undecan-8-one
• SMILES (Canonical): CC1(CCCC2(C3C1C(C2=O)CC3)C)C
• SMILES (Isomeric): CC1(CCCC2(C3C1C(C2=O)CC3)C)C
• InChI: InChI=1S/C14H22O/c1-13(2)7-4-8-14(3)10-6-5-9(11(10)13)12(14)15/h9-11H,4-8H2,1-3H3
• InChI Key: SXPTWBDKLVMRLI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (+)-Longicamphenylone
• (?)-Longicamphenylone
• SXPTWBDKLVMRLI-UHFFFAOYSA-N
• NSC-150809

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.7737	77.37%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5245	52.45%
OATP2B1 inhibitior	-	0.8321	83.21%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8660	86.60%
P-glycoprotein inhibitior	-	0.9373	93.73%
P-glycoprotein substrate	-	0.9550	95.50%
CYP3A4 substrate	+	0.5578	55.78%
CYP2C9 substrate	-	0.7483	74.83%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.9450	94.50%
CYP2C9 inhibition	-	0.8226	82.26%
CYP2C19 inhibition	-	0.8948	89.48%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.7554	75.54%
CYP2C8 inhibition	-	0.8872	88.72%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.8877	88.77%
Eye irritation	+	0.8251	82.51%
Skin irritation	+	0.7123	71.23%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6825	68.25%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6860	68.60%
skin sensitisation	+	0.8567	85.67%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5733	57.33%
Acute Oral Toxicity (c)	III	0.5170	51.70%
Estrogen receptor binding	-	0.8018	80.18%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	-	0.8029	80.29%
Glucocorticoid receptor binding	-	0.7322	73.22%
Aromatase binding	-	0.7451	74.51%
PPAR gamma	-	0.7176	71.76%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9766	97.66%

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	93.49%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.54%	97.09%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	88.30%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.66%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.55%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.89%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.86%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.57%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.35%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.20%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.62%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.18%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	81.48%	95.93%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.67%	93.99%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.19%	92.94%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 289152
• NPASS: NPC218205