(1S,6S,8S,10R)-5,5,11,11-tetramethyltetracyclo[6.2.1.01,6.06,10]undec-2-ene

Details

• Internal ID: 96154760-33da-44f0-acb7-fc6587e2b21e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,6S,8S,10R)-5,5,11,11-tetramethyltetracyclo[6.2.1.01,6.06,10]undec-2-ene
• SMILES (Canonical): CC1(CC=CC23C14C2CC(C4)C3(C)C)C
• SMILES (Isomeric): CC1(CC=C[C@]23[C@@]14[C@H]2C[C@@H](C4)C3(C)C)C
• InChI: InChI=1S/C15H22/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11-,14-,15-/m0/s1
• InChI Key: KRRPIPKRJIIGHL-GVARAGBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8682	86.82%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.7362	73.62%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9556	95.56%
P-glycoprotein inhibitior	-	0.9541	95.41%
P-glycoprotein substrate	-	0.7950	79.50%
CYP3A4 substrate	+	0.5393	53.93%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7660	76.60%
CYP3A4 inhibition	-	0.8192	81.92%
CYP2C9 inhibition	-	0.7417	74.17%
CYP2C19 inhibition	-	0.6692	66.92%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.7800	78.00%
CYP2C8 inhibition	-	0.9222	92.22%
CYP inhibitory promiscuity	-	0.6524	65.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5074	50.74%
Eye corrosion	-	0.9171	91.71%
Eye irritation	+	0.7383	73.83%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.7162	71.62%
Human Ether-a-go-go-Related Gene inhibition	-	0.4394	43.94%
Micronuclear	-	0.9026	90.26%
Hepatotoxicity	-	0.5414	54.14%
skin sensitisation	+	0.7211	72.11%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6426	64.26%
Acute Oral Toxicity (c)	III	0.6752	67.52%
Estrogen receptor binding	-	0.7789	77.89%
Androgen receptor binding	+	0.5855	58.55%
Thyroid receptor binding	-	0.6584	65.84%
Glucocorticoid receptor binding	-	0.8121	81.21%
Aromatase binding	-	0.5278	52.78%
PPAR gamma	-	0.6951	69.51%
Honey bee toxicity	-	0.7143	71.43%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.16%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.12%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.15%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.98%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.55%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	83.32%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.70%	97.79%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 92179515
• NPASS: NPC104772