Longifolene-(V4)

Details

• Internal ID: 9fe0b546-b595-4b4a-9e57-daaaf8e1640e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undec-3-ene
• SMILES (Canonical): CC1(CC=CC2(C3C1CC2(CC3)C)C)C
• SMILES (Isomeric): CC1(CC=CC2(C3C1CC2(CC3)C)C)C
• InChI: InChI=1S/C15H24/c1-13(2)7-5-8-15(4)11-6-9-14(15,3)10-12(11)13/h5,8,11-12H,6-7,9-10H2,1-4H3
• InChI Key: KDCDEJOGNTYMEQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.42
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• KDCDEJOGNTYMEQ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.9228	92.28%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7697	76.97%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9291	92.91%
P-glycoprotein inhibitior	-	0.9611	96.11%
P-glycoprotein substrate	-	0.8864	88.64%
CYP3A4 substrate	+	0.5544	55.44%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7615	76.15%
CYP3A4 inhibition	-	0.9147	91.47%
CYP2C9 inhibition	-	0.8732	87.32%
CYP2C19 inhibition	-	0.8536	85.36%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	-	0.8027	80.27%
CYP2C8 inhibition	-	0.7836	78.36%
CYP inhibitory promiscuity	-	0.7898	78.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5359	53.59%
Eye corrosion	-	0.8925	89.25%
Eye irritation	+	0.8741	87.41%
Skin irritation	+	0.5581	55.81%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4156	41.56%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5978	59.78%
skin sensitisation	+	0.8523	85.23%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5516	55.16%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5879	58.79%
Acute Oral Toxicity (c)	III	0.5727	57.27%
Estrogen receptor binding	-	0.8089	80.89%
Androgen receptor binding	-	0.5239	52.39%
Thyroid receptor binding	-	0.6975	69.75%
Glucocorticoid receptor binding	-	0.7664	76.64%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.8004	80.04%
Honey bee toxicity	-	0.8183	81.83%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.86%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.39%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.01%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.60%	91.11%
CHEMBL1871	P10275	Androgen Receptor	85.64%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	85.50%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.42%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.33%	90.17%

Plants that contains it

• Atractylodes lancea
• Atractylodes macrocephala
• Ferula fukanensis
• Oplopanax elatus

Cross-Links

• PubChem: 570529
• NPASS: NPC253963
• LOTUS: LTS0217829
• wikiData: Q105139073