gamma-Cedrene

Details

• Internal ID: ad5f0892-0a6a-4a07-a74c-6536f5c112c2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (3R,6aS)-5-[(Z)-but-2-en-2-yl]-3,3a,6,6,6a-pentamethyl-2,3,4,5-tetrahydro-1H-pentalene
• SMILES (Canonical): CC=C(C)C1CC2(C(CCC2(C1(C)C)C)C)C
• SMILES (Isomeric): C/C=C(/C)\C1CC2([C@@H](CC[C@]2(C1(C)C)C)C)C
• InChI: InChI=1S/C17H30/c1-8-12(2)14-11-16(6)13(3)9-10-17(16,7)15(14,4)5/h8,13-14H,9-11H2,1-7H3/b12-8-/t13-,14?,16?,17+/m1/s1
• InChI Key: MAGKTAGHFGHGSY-FAZIQFPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀
• Molecular Weight: 234.40 g/mol
• Exact Mass: 234.234750957 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• MAGKTAGHFGHGSY-FAZIQFPJSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.6936	69.36%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.6980	69.80%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9136	91.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8693	86.93%
P-glycoprotein inhibitior	-	0.9096	90.96%
P-glycoprotein substrate	-	0.8290	82.90%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	-	0.9013	90.13%
CYP2C9 inhibition	-	0.8266	82.66%
CYP2C19 inhibition	-	0.7730	77.30%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.7735	77.35%
CYP2C8 inhibition	-	0.9445	94.45%
CYP inhibitory promiscuity	-	0.6959	69.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.4693	46.93%
Eye corrosion	-	0.9283	92.83%
Eye irritation	-	0.5609	56.09%
Skin irritation	+	0.5731	57.31%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4317	43.17%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	+	0.8869	88.69%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4691	46.91%
Acute Oral Toxicity (c)	III	0.6522	65.22%
Estrogen receptor binding	-	0.7050	70.50%
Androgen receptor binding	-	0.5589	55.89%
Thyroid receptor binding	-	0.6514	65.14%
Glucocorticoid receptor binding	-	0.7687	76.87%
Aromatase binding	-	0.6678	66.78%
PPAR gamma	-	0.7903	79.03%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9971	99.71%

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	92.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.80%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.49%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.07%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.38%	94.75%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 91748773
• NPASS: NPC295010